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

C39H35ClF6N8O5S — CID 162493915

About (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 162493915) has the molecular formula C39H35ClF6N8O5S and a molecular weight of 877.27 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• PubChem CID: 162493915
• Molecular Formula: C39H35ClF6N8O5S
• Molecular Weight: 877.27 g/mol
• Exact Mass: 876.20
• IUPAC Name: (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
• SMILES: CC(C)COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2c1
• InChI: InChI=1S/C39H35ClF6N8O5S/c1-16(2)15-59-20-5-6-21-26(13-20)48-37(53(38(21)56)27-8-7-25(40)29-32(27)52(3)50-36(29)51-60(4,57)58)23(11-17-9-18(41)12-19(42)10-17)31(35(47)55)54-33-28(30(49-54)34(43)44)22-14-24(22)39(33,45)46/h5-10,12-13,16,22-24,31,34H,11,14-15H2,1-4H3,(H2,47,55)(H,50,51)/t22-,23-,24+,31?/m0/s1
• InChIKey: AUWRDHHLJFGKBZ-SEEHQLCFSA-N
• XLogP: 7.01
• TPSA: 169.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.27
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The IUPAC name of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 162493915) is (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

What is the SMILES notation for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

The canonical SMILES for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is CC(C)COc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@@H](Cc3cc(F)cc(F)c3)C(C(N)=O)n3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)nc2c1.

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

The InChIKey is AUWRDHHLJFGKBZ-SEEHQLCFSA-N. The full InChI is InChI=1S/C39H35ClF6N8O5S/c1-16(2)15-59-20-5-6-21-26(13-20)48-37(53(38(21)56)27-8-7-25(40)29-32(27)52(3)50-36(29)51-60(4,57)58)23(11-17-9-18(41)12-19(42)10-17)31(35(47)55)54-33-28(30(49-54)34(43)44)22-14-24(22)39(33,45)46/h5-10,12-13,16,22-24,31,34H,11,14-15H2,1-4H3,(H2,47,55)(H,50,51)/t22-,23-,24+,31?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?

(3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 877.27 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylpropoxy)-4-oxoquinazolin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 162493915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).