N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide

C39H44ClF5N8O4S — CID 176851979

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide (PubChem CID 176851979) has the molecular formula C39H44ClF5N8O4S and a molecular weight of 851.34 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide
• PubChem CID: 176851979
• Molecular Formula: C39H44ClF5N8O4S
• Molecular Weight: 851.34 g/mol
• Exact Mass: 850.28
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide
• SMILES: Cc1cc(C2(F)CCC(F)(F)CC2)nc2nc([C@@H](N)Cc3cc(F)cc(F)c3)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C[C@H](C)N5C[C@@H](C)O[C@@H](C)C5)c34)c(=O)c12
• InChI: InChI=1S/C39H44ClF5N8O4S/c1-20-12-30(38(43)8-10-39(44,45)11-9-38)47-34-31(20)37(54)53(36(48-34)28(46)15-24-13-25(41)16-26(42)14-24)29-7-6-27(40)32-33(29)52(49-35(32)50-58(5,55)56)17-21(2)51-18-22(3)57-23(4)19-51/h6-7,12-14,16,21-23,28H,8-11,15,17-19,46H2,1-5H3,(H,49,50)/t21-,22-,23+,28-/m0/s1
• InChIKey: LGIRLYQDHHTESD-QKFCCHLXSA-N
• XLogP: 6.86
• TPSA: 150.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.34
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide (CID 176851979) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide is Cc1cc(C2(F)CCC(F)(F)CC2)nc2nc([C@@H](N)Cc3cc(F)cc(F)c3)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C[C@H](C)N5C[C@@H](C)O[C@@H](C)C5)c34)c(=O)c12.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide?

The InChIKey is LGIRLYQDHHTESD-QKFCCHLXSA-N. The full InChI is InChI=1S/C39H44ClF5N8O4S/c1-20-12-30(38(43)8-10-39(44,45)11-9-38)47-34-31(20)37(54)53(36(48-34)28(46)15-24-13-25(41)16-26(42)14-24)29-7-6-27(40)32-33(29)52(49-35(32)50-58(5,55)56)17-21(2)51-18-22(3)57-23(4)19-51/h6-7,12-14,16,21-23,28H,8-11,15,17-19,46H2,1-5H3,(H,49,50)/t21-,22-,23+,28-/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide has a molecular weight of 851.34 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-methyl-4-oxo-7-(1,4,4-trifluorocyclohexyl)pyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-[(2S)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]indazol-3-yl]methanesulfonamide is sourced from PubChem (CID 176851979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).