N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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

C39H35ClF6N8O4S — CID 142466204

About N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 142466204) has the molecular formula C39H35ClF6N8O4S and a molecular weight of 861.27 g/mol. Its IUPAC name is N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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: 142466204
• Molecular Formula: C39H35ClF6N8O4S
• Molecular Weight: 861.27 g/mol
• Exact Mass: 860.21
• IUPAC Name: N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C(C)(C)C)ccc4c3=O)c21
• InChI: InChI=1S/C39H35ClF6N8O4S/c1-38(2,3)18-6-7-21-25(13-18)48-36(54(37(21)56)27-9-8-24(40)30-32(27)52(4)50-35(30)51-59(5,57)58)26(12-17-10-19(41)14-20(42)11-17)47-28(55)16-53-33-29(31(49-53)34(43)44)22-15-23(22)39(33,45)46/h6-11,13-14,22-23,26,34H,12,15-16H2,1-5H3,(H,47,55)(H,50,51)/t22-,23+,26-/m0/s1
• InChIKey: FYHZFWMSVQDBDL-ZEVJAHDQSA-N
• XLogP: 7.32
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.27
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 142466204) is N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C(C)(C)C)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 FYHZFWMSVQDBDL-ZEVJAHDQSA-N. The full InChI is InChI=1S/C39H35ClF6N8O4S/c1-38(2,3)18-6-7-21-25(13-18)48-36(54(37(21)56)27-9-8-24(40)30-32(27)52(4)50-35(30)51-59(5,57)58)26(12-17-10-19(41)14-20(42)11-17)47-28(55)16-53-33-29(31(49-53)34(43)44)22-15-23(22)39(33,45)46/h6-11,13-14,22-23,26,34H,12,15-16H2,1-5H3,(H,47,55)(H,50,51)/t22-,23+,26-/m0/s1.

What are the key properties of N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 861.27 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-tert-butyl-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-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 142466204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).