| CAS Number | 946002-48-8 |
| Catalog Number | AG01ENKH(AGN-PC-3H45O9) |
| Chemical Name | 3-Chloro-4,7-difluoro-N-[[2-methoxy-5-(4-pyridinyl)phenyl]methyl]-N-trans-4-(methylamino)cyclohexyl]benzo[b]thiophene-2-carboxamide |
| IUPAC Name | 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide |
| InChI | InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3 |
| InChI Key | YVIFQUJDZSAFKG-UHFFFAOYSA-N |
| MDL Number | MFCD30536359 |
| Molecular Formula | C29H28ClF2N3O2S |
| Molecular Weight | 556.0663 |
| SMILES | CN[C@@H]1CC[C@H](CC1)N(C(=O)c1sc2c(c1Cl)c(F)ccc2F)Cc1cc(ccc1OC)c1ccncc1 |
| Synonyms | 946002-48-8,
3-Chloro-4,7-difluoro-N-[[2-methoxy-5-(4-pyridinyl)phenyl]methyl]-N-trans-4-(methylamino)cyclohexyl]benzo[b]thiophene-2-carboxamide,
SAG 21k,
SCHEMBL12678477,
SCHEMBL12678631,
SCHEMBL12678943,
SCHEMBL14202180,
SCHEMBL20535825,
AKOS030210943,
YVIFQUJDZSAFKG-UHFFFAOYSA-N,
|
| Complexity | 785 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 555.156g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 556.069g/mol |
| Monoisotopic Mass | 555.156g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 82.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number