N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H24F3N5O2 — CID 76871930

IUPACN-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)
InChIKeyBHSUCGLRVZHATB-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.61
Rot. Bonds4

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

N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 76871930) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID76871930
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37)
InChIKeyBHSUCGLRVZHATB-UHFFFAOYSA-N
XLogP4.61
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 76871930) is N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is BHSUCGLRVZHATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)24-7-6-17(19-12-18-4-2-3-5-22(18)31-15-19)13-23(24)33-26(37)20-16-32-25(36)14-21(20)27(28,29)30/h2-7,12-16H,8-11H2,1H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 507.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-ylphenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 76871930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).