5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C43H47Cl2F2N9O3S — CID 178162533

About 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 178162533) has the molecular formula C43H47Cl2F2N9O3S and a molecular weight of 878.88 g/mol. Its IUPAC name is 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 178162533
• Molecular Formula: C43H47Cl2F2N9O3S
• Molecular Weight: 878.88 g/mol
• Exact Mass: 877.29
• IUPAC Name: 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: C[C@@H]1CC(N2CCC[C@@]3(COc4nc(N5CCCn6nc(C(=O)N(C)C)c(Cl)c6C5)c5cc(Cl)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(F)c5n4)CCC[C@@H]23)C[C@H](C)O1
• InChI: InChI=1S/C43H47Cl2F2N9O3S/c1-22-16-24(17-23(2)59-22)55-14-6-12-43(11-5-8-31(43)55)21-58-42-50-36-26(40(51-42)54-13-7-15-56-30(20-54)34(45)37(52-56)41(57)53(3)4)18-28(44)33(35(36)47)25-9-10-29(46)38-32(25)27(19-48)39(49)60-38/h9-10,18,22-24,31H,5-8,11-17,20-21,49H2,1-4H3/t22-,23+,24?,31-,43-/m1/s1
• InChIKey: OJQSYEKEEPWWPN-LELKRGSZSA-N
• XLogP: 8.83
• TPSA: 138.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.88
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 178162533) is 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C[C@@H]1CC(N2CCC[C@@]3(COc4nc(N5CCCn6nc(C(=O)N(C)C)c(Cl)c6C5)c5cc(Cl)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(F)c5n4)CCC[C@@H]23)C[C@H](C)O1.

What is the InChIKey of 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is OJQSYEKEEPWWPN-LELKRGSZSA-N. The full InChI is InChI=1S/C43H47Cl2F2N9O3S/c1-22-16-24(17-23(2)59-22)55-14-6-12-43(11-5-8-31(43)55)21-58-42-50-36-26(40(51-42)54-13-7-15-56-30(20-54)34(45)37(52-56)41(57)53(3)4)18-28(44)33(35(36)47)25-9-10-29(46)38-32(25)27(19-48)39(49)60-38/h9-10,18,22-24,31H,5-8,11-17,20-21,49H2,1-4H3/t22-,23+,24?,31-,43-/m1/s1.

What are the key properties of 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 878.88 g/mol, XLogP of 8.83, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoroquinazolin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 178162533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).