N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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

C38H31ClF6N8O4S — CID 147411365

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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 147411365) has the molecular formula C38H31ClF6N8O4S and a molecular weight of 845.23 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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: 147411365
• Molecular Formula: C38H31ClF6N8O4S
• Molecular Weight: 845.23 g/mol
• Exact Mass: 844.18
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C5CC5)ccc4c3=O)c21
• InChI: InChI=1S/C38H31ClF6N8O4S/c1-51-32-27(8-7-24(39)30(32)35(49-51)50-58(2,56)57)53-36(47-25-12-18(17-3-4-17)5-6-21(25)37(53)55)26(11-16-9-19(40)13-20(41)10-16)46-28(54)15-52-33-29(31(48-52)34(42)43)22-14-23(22)38(33,44)45/h5-10,12-13,17,22-23,26,34H,3-4,11,14-15H2,1-2H3,(H,46,54)(H,49,50)/t22-,23+,26?/m0/s1
• InChIKey: DQRCGTWLZQHPIM-MXKXXCEUSA-N
• XLogP: 6.90
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.23
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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 147411365) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4cc(C5CC5)ccc4c3=O)c21.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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 DQRCGTWLZQHPIM-MXKXXCEUSA-N. The full InChI is InChI=1S/C38H31ClF6N8O4S/c1-51-32-27(8-7-24(39)30(32)35(49-51)50-58(2,56)57)53-36(47-25-12-18(17-3-4-17)5-6-21(25)37(53)55)26(11-16-9-19(40)13-20(41)10-16)46-28(54)15-52-33-29(31(48-52)34(42)43)22-14-23(22)38(33,44)45/h5-10,12-13,17,22-23,26,34H,3-4,11,14-15H2,1-2H3,(H,46,54)(H,49,50)/t22-,23+,26?/m0/s1.

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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 845.23 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-cyclopropyl-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 147411365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).