N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C26H26F4N6O3 — CID 164607936

IUPACN-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C26H26F4N6O3/c1-14-13-36(7-6-35(14)3)22-10-20(27)17(16-4-5-23(31-11-16)33-15(2)37)8-21(22)34-25(39)18-12-32-24(38)9-19(18)26(28,29)30/h4-5,8-12,14,18H,6-7,13H2,1-3H3,(H,34,39)(H,31,33,37)/t14-,18?/m0/s1
InChIKeyNCUHVSLDRPFVQV-PIVQAISJSA-N
MW546.53 g/mol
LogP3.64
Rot. Bonds5

About N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607936) has the molecular formula C26H26F4N6O3 and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607936
Molecular FormulaC26H26F4N6O3
Molecular Weight546.53 g/mol
Exact Mass546.20
IUPAC NameN-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C26H26F4N6O3/c1-14-13-36(7-6-35(14)3)22-10-20(27)17(16-4-5-23(31-11-16)33-15(2)37)8-21(22)34-25(39)18-12-32-24(38)9-19(18)26(28,29)30/h4-5,8-12,14,18H,6-7,13H2,1-3H3,(H,34,39)(H,31,33,37)/t14-,18?/m0/s1
InChIKeyNCUHVSLDRPFVQV-PIVQAISJSA-N
XLogP3.64
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 53324032
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CID 73438493
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
(2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpiperazine-1-carboxamide
CID 11661683
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CID 46911110
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CID 49797875
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
N-(5-fluoro-2-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
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CID 4797946
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
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4-(3-Methyl-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10268755

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607936) is N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CC(=O)Nc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1.
What is the InChIKey of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is NCUHVSLDRPFVQV-PIVQAISJSA-N. The full InChI is InChI=1S/C26H26F4N6O3/c1-14-13-36(7-6-35(14)3)22-10-20(27)17(16-4-5-23(31-11-16)33-15(2)37)8-21(22)34-25(39)18-12-32-24(38)9-19(18)26(28,29)30/h4-5,8-12,14,18H,6-7,13H2,1-3H3,(H,34,39)(H,31,33,37)/t14-,18?/m0/s1.
What are the key properties of N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 546.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-acetamido-3-pyridinyl)-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).