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

C29H33F4N7O3 — CID 138542071

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138542071) has the molecular formula C29H33F4N7O3 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138542071
• Molecular Formula: C29H33F4N7O3
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C29H33F4N7O3/c1-17-14-40(15-18(2)38(17)4)25-13-22(30)19(23-5-6-34-28(36-23)39-7-9-43-10-8-39)11-24(25)35-27(42)20-16-37(3)26(41)12-21(20)29(31,32)33/h5-6,11-13,16-18H,7-10,14-15H2,1-4H3,(H,35,42)
• InChIKey: QGUKAPKZYAOCAM-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138542071) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC(C)N1C.

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

The InChIKey is QGUKAPKZYAOCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O3/c1-17-14-40(15-18(2)38(17)4)25-13-22(30)19(23-5-6-34-28(36-23)39-7-9-43-10-8-39)11-24(25)35-27(42)20-16-37(3)26(41)12-21(20)29(31,32)33/h5-6,11-13,16-18H,7-10,14-15H2,1-4H3,(H,35,42).

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138542071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).