N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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

C42H31ClF8N8O5S — CID 146172186

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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 146172186) has the molecular formula C42H31ClF8N8O5S and a molecular weight of 947.26 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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: 146172186
• Molecular Formula: C42H31ClF8N8O5S
• Molecular Weight: 947.26 g/mol
• Exact Mass: 946.17
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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(-c5ccc(F)c(CO)c5F)ccc4c3=O)c21
• InChI: InChI=1S/C42H31ClF8N8O5S/c1-57-36-30(8-6-26(43)33(36)39(55-57)56-65(2,63)64)59-40(53-28-12-18(3-4-22(28)41(59)62)21-5-7-27(46)24(16-60)34(21)47)29(11-17-9-19(44)13-20(45)10-17)52-31(61)15-58-37-32(35(54-58)38(48)49)23-14-25(23)42(37,50)51/h3-10,12-13,23,25,29,38,60H,11,14-16H2,1-2H3,(H,52,61)(H,55,56)/t23-,25+,29-/m0/s1
• InChIKey: GWVUHRALKCBDEA-ZBAJWAEMSA-N
• XLogP: 7.46
• TPSA: 166.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.26
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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 146172186) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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(-c5ccc(F)c(CO)c5F)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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 GWVUHRALKCBDEA-ZBAJWAEMSA-N. The full InChI is InChI=1S/C42H31ClF8N8O5S/c1-57-36-30(8-6-26(43)33(36)39(55-57)56-65(2,63)64)59-40(53-28-12-18(3-4-22(28)41(59)62)21-5-7-27(46)24(16-60)34(21)47)29(11-17-9-19(44)13-20(45)10-17)52-31(61)15-58-37-32(35(54-58)38(48)49)23-14-25(23)42(37,50)51/h3-10,12-13,23,25,29,38,60H,11,14-16H2,1-2H3,(H,52,61)(H,55,56)/t23-,25+,29-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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 947.26 g/mol, XLogP of 7.46, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2,4-difluoro-3-(hydroxymethyl)phenyl]-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 146172186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).