N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C29H32F5N7O3 — CID 138458711

About N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138458711) has the molecular formula C29H32F5N7O3 and a molecular weight of 621.61 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138458711
• Molecular Formula: C29H32F5N7O3
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.25
• IUPAC Name: N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)c(F)c2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C29H32F5N7O3/c1-16-13-41(14-17(2)39(16)4)22-10-21(30)24(18-11-35-28(36-12-18)40-5-7-44-8-6-40)25(31)26(22)37-27(43)19-15-38(3)23(42)9-20(19)29(32,33)34/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,37,43)
• InChIKey: YYVGCYHZZAJAGB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138458711) is N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)c(F)c2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC(C)N1C.

What is the InChIKey of N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is YYVGCYHZZAJAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N7O3/c1-16-13-41(14-17(2)39(16)4)22-10-21(30)24(18-11-35-28(36-12-18)40-5-7-44-8-6-40)25(31)26(22)37-27(43)19-15-38(3)23(42)9-20(19)29(32,33)34/h9-12,15-17H,5-8,13-14H2,1-4H3,(H,37,43).

What are the key properties of N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 621.61 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138458711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).