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

C29H33F4N7O2 — CID 153380175

IUPACN-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3ccc(N4CCNCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C
InChIInChI=1S/C29H33F4N7O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(30)20(19-4-5-26(35-13-19)39-8-6-34-7-9-39)10-24(25)37-28(42)21-14-36-27(41)11-22(21)29(31,32)33/h4-5,10-14,17-18,34H,6-9,15-16H2,1-3H3,(H,36,41)(H,37,42)/t17-,18?/m1/s1
InChIKeyANYJAQMMTJYKTG-QNSVNVJESA-N
MW587.62 g/mol
LogP3.79
Rot. Bonds5

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

N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 153380175) has the molecular formula C29H33F4N7O2 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID153380175
Molecular FormulaC29H33F4N7O2
Molecular Weight587.62 g/mol
Exact Mass587.26
IUPAC NameN-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(-c3ccc(N4CCNCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C
InChIInChI=1S/C29H33F4N7O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(30)20(19-4-5-26(35-13-19)39-8-6-34-7-9-39)10-24(25)37-28(42)21-14-36-27(41)11-22(21)29(31,32)33/h4-5,10-14,17-18,34H,6-9,15-16H2,1-3H3,(H,36,41)(H,37,42)/t17-,18?/m1/s1
InChIKeyANYJAQMMTJYKTG-QNSVNVJESA-N
XLogP3.79
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-(3-Fluoro-4-((2-((4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)amino)phenyl)pyridin-2-yl)cyclopropanecarboxamide
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
8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
CID 134817552
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
(R)-2-methyl-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide
CID 10296445
N-(4-tert-Butylphenyl)-1-(3-(trifluoromethyl)pyridin-2-yl)-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 11407011
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-benzyl-2-methylpiperazine-1-carboxamide
CID 16662813
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methyl-N-((S)-1-phenylethyl)piperazine-1-carboxamide
CID 16662873
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methyl-N-((R)-1-phenylethyl)piperazine-1-carboxamide
CID 16662874
N-[4-isopropyl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]-2-methyl-pyridine-3-carboxamide
CID 53311470
N-[4-isopropyl-2-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 53311560

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 153380175) is N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccc(N4CCNCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is ANYJAQMMTJYKTG-QNSVNVJESA-N. The full InChI is InChI=1S/C29H33F4N7O2/c1-17-15-40(16-18(2)38(17)3)25-12-23(30)20(19-4-5-26(35-13-19)39-8-6-34-7-9-39)10-24(25)37-28(42)21-14-36-27(41)11-22(21)29(31,32)33/h4-5,10-14,17-18,34H,6-9,15-16H2,1-3H3,(H,36,41)(H,37,42)/t17-,18?/m1/s1.
What are the key properties of N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(6-piperazin-1-yl-3-pyridinyl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 153380175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).