N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C25H27F4N7O2 — CID 138542099

About N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542099) has the molecular formula C25H27F4N7O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138542099
• Molecular Formula: C25H27F4N7O2
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CNc1nccc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)n1
• InChI: InChI=1S/C25H27F4N7O2/c1-13-11-36(12-14(2)35(13)4)21-9-18(26)15(19-5-6-31-24(30-3)34-19)7-20(21)33-23(38)16-10-32-22(37)8-17(16)25(27,28)29/h5-10,13-14H,11-12H2,1-4H3,(H,32,37)(H,33,38)(H,30,31,34)/t13-,14+
• InChIKey: WTKGRHJFAQGOIV-OKILXGFUSA-N
• XLogP: 3.81
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542099) is N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CNc1nccc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)n1.

What is the InChIKey of N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is WTKGRHJFAQGOIV-OKILXGFUSA-N. The full InChI is InChI=1S/C25H27F4N7O2/c1-13-11-36(12-14(2)35(13)4)21-9-18(26)15(19-5-6-31-24(30-3)34-19)7-20(21)33-23(38)16-10-32-22(37)8-17(16)25(27,28)29/h5-10,13-14H,11-12H2,1-4H3,(H,32,37)(H,33,38)(H,30,31,34)/t13-,14+.

What are the key properties of N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[2-(methylamino)pyrimidin-4-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).