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

C27H26F7N5O3 — CID 137377058

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

N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137377058) has the molecular formula C27H26F7N5O3 and a molecular weight of 601.52 g/mol. Its IUPAC name is N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 137377058
• Molecular Formula: C27H26F7N5O3
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.19
• IUPAC Name: N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: COc1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc(C(F)(F)F)n1
• InChI: InChI=1S/C27H26F7N5O3/c1-13-11-39(12-14(2)38(13)3)21-9-19(28)16(15-5-22(27(32,33)34)37-24(6-15)42-4)7-20(21)36-25(41)17-10-35-23(40)8-18(17)26(29,30)31/h5-10,13-14H,11-12H2,1-4H3,(H,35,40)(H,36,41)/t13-,14+
• InChIKey: UTELYVMRSRHBSI-OKILXGFUSA-N
• XLogP: 5.40
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137377058) is N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-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-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is COc1cc(-c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc(C(F)(F)F)n1.

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

The InChIKey is UTELYVMRSRHBSI-OKILXGFUSA-N. The full InChI is InChI=1S/C27H26F7N5O3/c1-13-11-39(12-14(2)38(13)3)21-9-19(28)16(15-5-22(27(32,33)34)37-24(6-15)42-4)7-20(21)36-25(41)17-10-35-23(40)8-18(17)26(29,30)31/h5-10,13-14H,11-12H2,1-4H3,(H,35,40)(H,36,41)/t13-,14+.

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

N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 601.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137377058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).