N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C39H31ClF8N8O4S — CID 155925568

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 155925568) has the molecular formula C39H31ClF8N8O4S and a molecular weight of 895.23 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 155925568
• Molecular Formula: C39H31ClF8N8O4S
• Molecular Weight: 895.23 g/mol
• Exact Mass: 894.17
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CS(=O)(=O)Nc1nn(CC(F)F)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C5CC5)ccc4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C39H31ClF8N8O4S/c1-61(59,60)53-36-31-24(40)6-7-27(33(31)54(52-36)14-28(43)44)56-37(50-25-11-18(17-2-3-17)4-5-21(25)38(56)58)26(10-16-8-19(41)12-20(42)9-16)49-29(57)15-55-34-30(32(51-55)35(45)46)22-13-23(22)39(34,47)48/h4-9,11-12,17,22-23,26,28,35H,2-3,10,13-15H2,1H3,(H,49,57)(H,52,53)/t22-,23+,26-/m0/s1
• InChIKey: MYBKPIRPETZTID-ZEVJAHDQSA-N
• XLogP: 7.62
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.23
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 155925568) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CS(=O)(=O)Nc1nn(CC(F)F)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C5CC5)ccc4c3=O)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is MYBKPIRPETZTID-ZEVJAHDQSA-N. The full InChI is InChI=1S/C39H31ClF8N8O4S/c1-61(59,60)53-36-31-24(40)6-7-27(33(31)54(52-36)14-28(43)44)56-37(50-25-11-18(17-2-3-17)4-5-21(25)38(56)58)26(10-16-8-19(41)12-20(42)9-16)49-29(57)15-55-34-30(32(51-55)35(45)46)22-13-23(22)39(34,47)48/h4-9,11-12,17,22-23,26,28,35H,2-3,10,13-15H2,1H3,(H,49,57)(H,52,53)/t22-,23+,26-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 895.23 g/mol, XLogP of 7.62, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-cyclopropyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 155925568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).