N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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

C46H35ClF9N11O5S — CID 166056766

About N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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 166056766) has the molecular formula C46H35ClF9N11O5S and a molecular weight of 1060.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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: 166056766
• Molecular Formula: C46H35ClF9N11O5S
• Molecular Weight: 1060.36 g/mol
• Exact Mass: 1059.21
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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: COc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)F)c6c5C(F)(F)[C@@H]5C[C@H]65)nc5nc(-c6cc(C(F)(F)F)[nH]n6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1
• InChI: InChI=1S/C46H35ClF9N11O5S/c1-64-38-32(11-9-28(47)36(38)43(63-64)66(73(3,70)71)18-20-4-6-24(72-2)7-5-20)67-42(59-41-25(44(67)69)8-10-29(58-41)30-17-33(61-60-30)46(54,55)56)31(14-21-12-22(48)15-23(49)13-21)57-34(68)19-65-39-35(37(62-65)40(50)51)26-16-27(26)45(39,52)53/h4-13,15,17,26-27,31,40H,14,16,18-19H2,1-3H3,(H,57,68)(H,60,61)/t26-,27+,31-/m0/s1
• InChIKey: CZXAJCILCRCEPE-PZXMZKPCSA-N
• XLogP: 8.43
• TPSA: 187.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.36
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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 166056766) is N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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 COc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)F)c6c5C(F)(F)[C@@H]5C[C@H]65)nc5nc(-c6cc(C(F)(F)F)[nH]n6)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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 CZXAJCILCRCEPE-PZXMZKPCSA-N. The full InChI is InChI=1S/C46H35ClF9N11O5S/c1-64-38-32(11-9-28(47)36(38)43(63-64)66(73(3,70)71)18-20-4-6-24(72-2)7-5-20)67-42(59-41-25(44(67)69)8-10-29(58-41)30-17-33(61-60-30)46(54,55)56)31(14-21-12-22(48)15-23(49)13-21)57-34(68)19-65-39-35(37(62-65)40(50)51)26-16-27(26)45(39,52)53/h4-13,15,17,26-27,31,40H,14,16,18-19H2,1-3H3,(H,57,68)(H,60,61)/t26-,27+,31-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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 1060.36 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[2,3-d]pyrimidin-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 166056766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).