N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C25H25F3N6O3 — CID 127046292

IUPACN-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cn1
InChIInChI=1S/C25H25F3N6O3/c1-15(35)31-22-6-4-17(13-29-22)16-3-5-21(34-9-7-33(2)8-10-34)20(11-16)32-24(37)18-14-30-23(36)12-19(18)25(26,27)28/h3-6,11-14H,7-10H2,1-2H3,(H,30,36)(H,32,37)(H,29,31,35)
InChIKeyOJAXIKLEQGASLZ-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.42
Rot. Bonds5

About N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 127046292) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID127046292
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC NameN-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cn1
InChIInChI=1S/C25H25F3N6O3/c1-15(35)31-22-6-4-17(13-29-22)16-3-5-21(34-9-7-33(2)8-10-34)20(11-16)32-24(37)18-14-30-23(36)12-19(18)25(26,27)28/h3-6,11-14H,7-10H2,1-2H3,(H,30,36)(H,32,37)(H,29,31,35)
InChIKeyOJAXIKLEQGASLZ-UHFFFAOYSA-N
XLogP3.42
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 127046292) is N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cn1.
What is the InChIKey of N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is OJAXIKLEQGASLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-15(35)31-22-6-4-17(13-29-22)16-3-5-21(34-9-7-33(2)8-10-34)20(11-16)32-24(37)18-14-30-23(36)12-19(18)25(26,27)28/h3-6,11-14H,7-10H2,1-2H3,(H,30,36)(H,32,37)(H,29,31,35).
What are the key properties of N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-acetamido-3-pyridinyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 127046292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).