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

C40H37ClF6N8O5S — CID 147665035

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 147665035) has the molecular formula C40H37ClF6N8O5S and a molecular weight of 891.29 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 147665035
• Molecular Formula: C40H37ClF6N8O5S
• Molecular Weight: 891.29 g/mol
• Exact Mass: 890.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: CC(C)[C@@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)nc2c1
• InChI: InChI=1S/C40H37ClF6N8O5S/c1-17(2)18(3)60-22-6-7-23-27(14-22)49-38(55(39(23)57)29-9-8-26(41)32-34(29)53(4)51-37(32)52-61(5,58)59)28(12-19-10-20(42)13-21(43)11-19)48-30(56)16-54-35-31(33(50-54)36(44)45)24-15-25(24)40(35,46)47/h6-11,13-14,17-18,24-25,28,36H,12,15-16H2,1-5H3,(H,48,56)(H,51,52)/t18-,24?,25?,28+/m1/s1
• InChIKey: GMCXSOGQMXYFBH-XTWYYANHSA-N
• XLogP: 7.44
• TPSA: 155.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.29
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 147665035) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(C)[C@@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)nc2c1.

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

The InChIKey is GMCXSOGQMXYFBH-XTWYYANHSA-N. The full InChI is InChI=1S/C40H37ClF6N8O5S/c1-17(2)18(3)60-22-6-7-23-27(14-22)49-38(55(39(23)57)29-9-8-26(41)32-34(29)53(4)51-37(32)52-61(5,58)59)28(12-19-10-20(42)13-21(43)11-19)48-30(56)16-54-35-31(33(50-54)36(44)45)24-15-25(24)40(35,46)47/h6-11,13-14,17-18,24-25,28,36H,12,15-16H2,1-5H3,(H,48,56)(H,51,52)/t18-,24?,25?,28+/m1/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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 891.29 g/mol, XLogP of 7.44, 13 rotatable bonds, 2 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-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[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 147665035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).