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

C27H26F4N6O2 — CID 164607900

IUPACN-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1cc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnc1C#N
InChIInChI=1S/C27H26F4N6O2/c1-14-5-17(10-33-23(14)9-32)18-6-22(24(8-21(18)28)37-12-15(2)36(4)16(3)13-37)35-26(39)19-11-34-25(38)7-20(19)27(29,30)31/h5-8,10-11,15-16,19H,12-13H2,1-4H3,(H,35,39)/t15-,16+,19?
InChIKeyKZFGKICDEPZBHO-MCPYQZEQSA-N
MW542.54 g/mol
LogP4.25
Rot. Bonds4

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

N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607900) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607900
Molecular FormulaC27H26F4N6O2
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC NameN-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCc1cc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnc1C#N
InChIInChI=1S/C27H26F4N6O2/c1-14-5-17(10-33-23(14)9-32)18-6-22(24(8-21(18)28)37-12-15(2)36(4)16(3)13-37)35-26(39)19-11-34-25(38)7-20(19)27(29,30)31/h5-8,10-11,15-16,19H,12-13H2,1-4H3,(H,35,39)/t15-,16+,19?
InChIKeyKZFGKICDEPZBHO-MCPYQZEQSA-N
XLogP4.25
TPSA101.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Srpin340
CID 2797577
4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethyl-N-(6-(trifluoromethyl)pyridin-3-yl)piperazine-1-carboxamide
CID 18753314
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 11155655
N-Arylpiperazine-1-carboxamide Derivative, 32
CID 11697622
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11575288
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11668856
N-[2-(4-Methylpiperazin-1-Yl)-5-(Quinolin-3-Yl)phenyl]-6-Oxo-4-(Trifluoromethyl)-1,6-Dihydropyridine-3-Carboxamide
CID 76871930
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-butyryl)-piperazin-1-yl]-acetonitrile
CID 10364589
4-(3-(7-methyl-2-oxo-8-(trifluoromethyl)-2,3-dihydro-1H-benzo[b][1,4]diazepin-4-yl)phenyl)picolinonitrile
CID 22317847
(4R)-N-[3-(4-cyano-4-pyridin-2-ylpiperidin-1-yl)propyl]-4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyridine-5-carboxamide
CID 44288864
US11319299, Example 33
CID 164607834
US11319299, Example 64
CID 164607860

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607900) is N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is Cc1cc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cnc1C#N.
What is the InChIKey of N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is KZFGKICDEPZBHO-MCPYQZEQSA-N. The full InChI is InChI=1S/C27H26F4N6O2/c1-14-5-17(10-33-23(14)9-32)18-6-22(24(8-21(18)28)37-12-15(2)36(4)16(3)13-37)35-26(39)19-11-34-25(38)7-20(19)27(29,30)31/h5-8,10-11,15-16,19H,12-13H2,1-4H3,(H,35,39)/t15-,16+,19?.
What are the key properties of N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 542.54 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-cyano-5-methyl-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).