N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C27H22F4N6O3 — CID 118172944

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)nc2cc1F)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O3/c28-19-14-21-18(13-22(19)33-25(39)20-7-4-8-23(32-20)27(29,30)31)15-37(34-21)16-24(38)35-9-11-36(12-10-35)26(40)17-5-2-1-3-6-17/h1-8,13-15H,9-12,16H2,(H,33,39)
InChIKeyWOBVESXIKNHYPB-UHFFFAOYSA-N
MW554.50 g/mol
LogP3.83
Rot. Bonds5

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172944) has the molecular formula C27H22F4N6O3 and a molecular weight of 554.50 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172944
Molecular FormulaC27H22F4N6O3
Molecular Weight554.50 g/mol
Exact Mass554.17
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)nc2cc1F)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O3/c28-19-14-21-18(13-22(19)33-25(39)20-7-4-8-23(32-20)27(29,30)31)15-37(34-21)16-24(38)35-9-11-36(12-10-35)26(40)17-5-2-1-3-6-17/h1-8,13-15H,9-12,16H2,(H,33,39)
InChIKeyWOBVESXIKNHYPB-UHFFFAOYSA-N
XLogP3.83
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-(6-(trifluoromethyl)pyridin-3-yl)-1,4-dihydropyrimidine-5-carboxamide
CID 11569498
2-(pyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
CID 25190898
4-[4-[2,4-Bis(Fluoranyl)phenyl]piperazin-1-Yl]-2-Fluoranyl-N-[(2r)-3-(1h-Indol-3-Yl)-1-Oxidanylidene-1-(Pyridin-4-Ylamino)propan-2-Yl]benzamide
CID 76936779
(R)-N-(3-(1h-Indol-3-Yl)-1-Oxo-1-(Pyridin-4-Ylamino)propan-2-Yl)-4-(4-(3,4-Difluorophenyl)piperazin-1-Yl)-2-Fluorobenzamide
CID 76936801
Nalpha-(2-Fluoro-4-{4-[4-(Trifluoromethyl)phenyl]piperazin-1-Yl}benzoyl)-N-Pyridin-4-Yl-D-Tryptophanamide
CID 77068208
4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
CID 90465832
4-[4-fluoro-3-(2-pyridin-4-ylethylcarbamoyl)phenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888923
4-(4-fluoro-3-((pyridin-2-ylmethyl)carbamoyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 118888941
N-(4-((3-(prop-2-enoylamino)benzoyl)amino)phenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 131704492
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(1H-indol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646200

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172944) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2cn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)nc2cc1F)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WOBVESXIKNHYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O3/c28-19-14-21-18(13-22(19)33-25(39)20-7-4-8-23(32-20)27(29,30)31)15-37(34-21)16-24(38)35-9-11-36(12-10-35)26(40)17-5-2-1-3-6-17/h1-8,13-15H,9-12,16H2,(H,33,39).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 554.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-fluoroindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).