N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C41H31ClF6N8O3 — CID 162616609

About N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162616609) has the molecular formula C41H31ClF6N8O3 and a molecular weight of 833.19 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 162616609
• Molecular Formula: C41H31ClF6N8O3
• Molecular Weight: 833.19 g/mol
• Exact Mass: 832.21
• IUPAC Name: N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cc1nn(C)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4(C#N)CC54)nc4cc(C5=CCOCC5)ccc4c3=O)ccc(Cl)c12
• InChI: InChI=1S/C41H31ClF6N8O3/c1-19-32-27(42)5-6-30(35(32)54(2)52-19)56-38(51-28-14-22(3-4-25(28)39(56)58)21-7-9-59-10-8-21)29(13-20-11-23(43)15-24(44)12-20)50-31(57)17-55-36-33(34(53-55)37(45)46)26-16-40(26,18-49)41(36,47)48/h3-7,11-12,14-15,26,29,37H,8-10,13,16-17H2,1-2H3,(H,50,57)/t26?,29-,40?/m0/s1
• InChIKey: XRTUEYAQSIBPMD-MWQXAPOESA-N
• XLogP: 7.65
• TPSA: 132.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.19
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162616609) is N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cc1nn(C)c2c(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4(C#N)CC54)nc4cc(C5=CCOCC5)ccc4c3=O)ccc(Cl)c12.

What is the InChIKey of N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is XRTUEYAQSIBPMD-MWQXAPOESA-N. The full InChI is InChI=1S/C41H31ClF6N8O3/c1-19-32-27(42)5-6-30(35(32)54(2)52-19)56-38(51-28-14-22(3-4-25(28)39(56)58)21-7-9-59-10-8-21)29(13-20-11-23(43)15-24(44)12-20)50-31(57)17-55-36-33(34(53-55)37(45)46)26-16-40(26,18-49)41(36,47)48/h3-7,11-12,14-15,26,29,37H,8-10,13,16-17H2,1-2H3,(H,50,57)/t26?,29-,40?/m0/s1.

What are the key properties of N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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 833.19 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(4-chloro-1,3-dimethylindazol-7-yl)-7-(3,6-dihydro-2H-pyran-4-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-cyano-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 162616609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).