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

C27H28F4N6O3 — CID 164607860

IUPACN-[5-(6-acetamido-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C27H28F4N6O3/c1-14-12-37(13-15(2)36(14)4)23-9-21(28)18(17-5-6-24(32-10-17)34-16(3)38)7-22(23)35-26(40)19-11-33-25(39)8-20(19)27(29,30)31/h5-11,14-15,19H,12-13H2,1-4H3,(H,35,40)(H,32,34,38)/t14-,15+,19?
InChIKeyMVHNUQFAGNCSGQ-RTHVDDQRSA-N
MW560.55 g/mol
LogP4.03
Rot. Bonds5

About N-[5-(6-acetamido-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-acetamido-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607860) has the molecular formula C27H28F4N6O3 and a molecular weight of 560.55 g/mol. Its IUPAC name is N-[5-(6-acetamido-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-acetamido-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607860
Molecular FormulaC27H28F4N6O3
Molecular Weight560.55 g/mol
Exact Mass560.22
IUPAC NameN-[5-(6-acetamido-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C27H28F4N6O3/c1-14-12-37(13-15(2)36(14)4)23-9-21(28)18(17-5-6-24(32-10-17)34-16(3)38)7-22(23)35-26(40)19-11-33-25(39)8-20(19)27(29,30)31/h5-11,14-15,19H,12-13H2,1-4H3,(H,35,40)(H,32,34,38)/t14-,15+,19?
InChIKeyMVHNUQFAGNCSGQ-RTHVDDQRSA-N
XLogP4.03
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-(6-acetamido-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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Related Compounds

n-[6-(2-Fluorophenyl)-5-(3-fluoropyridin-4-yl)pyrazin-2-yl]cyclopropane-carboxamide
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
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
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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N-(3-methylphenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide
CID 4797946
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CID 10268755

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-acetamido-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-acetamido-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607860) is N-[5-(6-acetamido-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-acetamido-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-acetamido-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CC(=O)Nc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1.
What is the InChIKey of N-[5-(6-acetamido-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 MVHNUQFAGNCSGQ-RTHVDDQRSA-N. The full InChI is InChI=1S/C27H28F4N6O3/c1-14-12-37(13-15(2)36(14)4)23-9-21(28)18(17-5-6-24(32-10-17)34-16(3)38)7-22(23)35-26(40)19-11-33-25(39)8-20(19)27(29,30)31/h5-11,14-15,19H,12-13H2,1-4H3,(H,35,40)(H,32,34,38)/t14-,15+,19?.
What are the key properties of N-[5-(6-acetamido-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-acetamido-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 560.55 g/mol, XLogP of 4.03, 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)-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 164607860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).