4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C25H26F3N5O2 — CID 147853061

IUPAC4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C25H26F3N5O2/c1-14-4-5-16(11-30-14)17-8-21(22(10-20(17)26)33-7-6-29-15(2)12-33)31-25(35)19-13-32(3)23(34)9-18(19)24(27)28/h4-5,8-11,13,15,24,29H,6-7,12H2,1-3H3,(H,31,35)/t15-/m0/s1
InChIKeyHVEUCJUBKXKPQE-HNNXBMFYSA-N
MW485.51 g/mol
LogP3.88
Rot. Bonds5

About 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 147853061) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID147853061
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C25H26F3N5O2/c1-14-4-5-16(11-30-14)17-8-21(22(10-20(17)26)33-7-6-29-15(2)12-33)31-25(35)19-13-32(3)23(34)9-18(19)24(27)28/h4-5,8-11,13,15,24,29H,6-7,12H2,1-3H3,(H,31,35)/t15-/m0/s1
InChIKeyHVEUCJUBKXKPQE-HNNXBMFYSA-N
XLogP3.88
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(difluoromethyl)-N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-fluoro-4-(methylcarbamoyl)phenyl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138542343
4-(difluoromethyl)-N-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2,4-difluoro-6-[(3S)-3-methylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 163541066
4-(difluoromethyl)-N-[4-fluoro-5-(3-methylbenzimidazol-5-yl)-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 145360037
4-(difluoromethyl)-N-[4-fluoro-5-[2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138551646
N-[5-bromo-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
CID 137377216
4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 145359896
4-(difluoromethyl)-N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138541865
N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541686
N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138541893
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138542597
N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
CID 145359978
2-(difluoromethyl)-N-[5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluorobenzamide
CID 137376878

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 147853061) is 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide is Cc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN[C@@H](C)C3)cc2F)cn1.
What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is HVEUCJUBKXKPQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-14-4-5-16(11-30-14)17-8-21(22(10-20(17)26)33-7-6-29-15(2)12-33)31-25(35)19-13-32(3)23(34)9-18(19)24(27)28/h4-5,8-11,13,15,24,29H,6-7,12H2,1-3H3,(H,31,35)/t15-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide?
4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[4-fluoro-2-[(3S)-3-methylpiperazin-1-yl]-5-(6-methyl-3-pyridinyl)phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 147853061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).