N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C36H27ClF8N10O4S — CID 156717478

About N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 156717478) has the molecular formula C36H27ClF8N10O4S and a molecular weight of 883.18 g/mol. Its IUPAC name is N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 156717478
• Molecular Formula: C36H27ClF8N10O4S
• Molecular Weight: 883.18 g/mol
• Exact Mass: 882.15
• IUPAC Name: N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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)C4C[C@H]54)nc(-c4nccc(C(F)F)n4)cc3=O)c21
• InChI: InChI=1S/C36H27ClF8N10O4S/c1-53-29-23(4-3-19(37)27(29)34(51-53)52-60(2,58)59)55-25(57)12-21(33-46-6-5-20(48-33)31(40)41)49-35(55)22(9-14-7-15(38)10-16(39)8-14)47-24(56)13-54-30-26(28(50-54)32(42)43)17-11-18(17)36(30,44)45/h3-8,10,12,17-18,22,31-32H,9,11,13H2,1-2H3,(H,47,56)(H,51,52)/t17-,18?,22-/m0/s1
• InChIKey: AJXFLKKVUOGTHM-VGAYAIAPSA-N
• XLogP: 6.26
• TPSA: 171.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.18
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 156717478) is N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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)C4C[C@H]54)nc(-c4nccc(C(F)F)n4)cc3=O)c21.

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

The InChIKey is AJXFLKKVUOGTHM-VGAYAIAPSA-N. The full InChI is InChI=1S/C36H27ClF8N10O4S/c1-53-29-23(4-3-19(37)27(29)34(51-53)52-60(2,58)59)55-25(57)12-21(33-46-6-5-20(48-33)31(40)41)49-35(55)22(9-14-7-15(38)10-16(39)8-14)47-24(56)13-54-30-26(28(50-54)32(42)43)17-11-18(17)36(30,44)45/h3-8,10,12,17-18,22,31-32H,9,11,13H2,1-2H3,(H,47,56)(H,51,52)/t17-,18?,22-/m0/s1.

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

N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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 883.18 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-[4-(difluoromethyl)pyrimidin-2-yl]-6-oxopyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-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 156717478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).