(3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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

C43H33ClF6N10O5S — CID 156662128

About (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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 156662128) has the molecular formula C43H33ClF6N10O5S and a molecular weight of 951.31 g/mol. Its IUPAC name is (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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: 156662128
• Molecular Formula: C43H33ClF6N10O5S
• Molecular Weight: 951.31 g/mol
• Exact Mass: 950.19
• IUPAC Name: (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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: COc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](Cc5cc(F)cc(F)c5)C(C(N)=O)n5nc(C(F)F)c6c5C(F)(F)[C@@H]5C[C@H]65)nc5ncc(C#N)cc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
• InChI: InChI=1S/C43H33ClF6N10O5S/c1-57-35-30(9-8-29(44)32(35)41(56-57)58(66(3,63)64)18-19-4-6-24(65-2)7-5-19)59-40(54-39-27(42(59)62)13-21(16-51)17-53-39)26(12-20-10-22(45)14-23(46)11-20)34(38(52)61)60-36-31(33(55-60)37(47)48)25-15-28(25)43(36,49)50/h4-11,13-14,17,25-26,28,34,37H,12,15,18H2,1-3H3,(H2,52,61)/t25-,26-,28+,34?/m0/s1
• InChIKey: MUEWDYGGCISXMW-DXLNXARASA-N
• XLogP: 6.84
• TPSA: 196.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.31
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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 156662128) is (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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 COc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](Cc5cc(F)cc(F)c5)C(C(N)=O)n5nc(C(F)F)c6c5C(F)(F)[C@@H]5C[C@H]65)nc5ncc(C#N)cc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.

What is the InChIKey of (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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 MUEWDYGGCISXMW-DXLNXARASA-N. The full InChI is InChI=1S/C43H33ClF6N10O5S/c1-57-35-30(9-8-29(44)32(35)41(56-57)58(66(3,63)64)18-19-4-6-24(65-2)7-5-19)59-40(54-39-27(42(59)62)13-21(16-51)17-53-39)26(12-20-10-22(45)14-23(46)11-20)34(38(52)61)60-36-31(33(55-60)37(47)48)25-15-28(25)43(36,49)50/h4-11,13-14,17,25-26,28,34,37H,12,15,18H2,1-3H3,(H2,52,61)/t25-,26-,28+,34?/m0/s1.

What are the key properties of (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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 951.31 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-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 156662128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).