| CAS Number | 1959551-26-8 |
| Catalog Number | AG01FTTD(AGN-PC-3H60DH) |
| Chemical Name | FT671 |
| IUPAC Name | 5-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one |
| InChI | InChI=1S/C24H23F4N7O3/c25-15-1-3-16(4-2-15)35-22-17(12-30-35)23(37)33(14-29-22)13-24(38)6-9-32(10-7-24)20(36)11-18(21(27)28)34-8-5-19(26)31-34/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m0/s1 |
| InChI Key | BLSNYSFLZAWBIV-SFHVURJKSA-N |
| MDL Number | MFCD31630728 |
| Molecular Formula | C24H23F4N7O3 |
| Molecular Weight | 533.4781 |
| SMILES | FC([C@H](CC(=O)N1CCC(CC1)(O)CN1C=NC2=C(C1=O)C=NN2C2=CC=C(C=C2)F)N2N=C(C=C2)F)F |
| Synonyms | FT671,
5-[[1-[(3~{s})-4,4-Bis(Fluoranyl)-3-(3-Fluoranylpyrazol-1-Yl)butanoyl]-4-Oxidanyl-Piperidin-4-Yl]methyl]-1-(4-Fluorophenyl)pyrazolo[3,4-D]pyrimidin-4-One,
1959551-26-8,
SCHEMBL17894788,
HY-107985,
CS-0031102,
(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one,
8WK,
|
| Complexity | 898 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 533.17985g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 533.5g/mol |
| Monoisotopic Mass | 533.17985g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 109Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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