N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

C25H18F2N4O — CID 42750171

IUPACN-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc(F)cc2)nc2ccc(F)cc12
InChIInChI=1S/C25H18F2N4O/c26-19-6-4-18(5-7-19)24-14-22(21-13-20(27)8-9-23(21)30-24)25(32)31(12-2-10-28)16-17-3-1-11-29-15-17/h1,3-9,11,13-15H,2,12,16H2
InChIKeyLWZKVJOGUFMUAI-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.13
Rot. Bonds6

About N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (PubChem CID 42750171) has the molecular formula C25H18F2N4O and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
PubChem CID42750171
Molecular FormulaC25H18F2N4O
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC NameN-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc(F)cc2)nc2ccc(F)cc12
InChIInChI=1S/C25H18F2N4O/c26-19-6-4-18(5-7-19)24-14-22(21-13-20(27)8-9-23(21)30-24)25(32)31(12-2-10-28)16-17-3-1-11-29-15-17/h1,3-9,11,13-15H,2,12,16H2
InChIKeyLWZKVJOGUFMUAI-UHFFFAOYSA-N
XLogP5.13
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017
N-(2-cyanoethyl)-4-phenyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-2-carboxamide
CID 71999371
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-1-(4-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3663326
N-(2-cyanoethyl)-2-[(4-fluorophenyl)methylcarbamoylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 86864868
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3339948
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide (CID 42750171) is N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is N#CCCN(Cc1cccnc1)C(=O)c1cc(-c2ccc(F)cc2)nc2ccc(F)cc12.
What is the InChIKey of N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
The InChIKey is LWZKVJOGUFMUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O/c26-19-6-4-18(5-7-19)24-14-22(21-13-20(27)8-9-23(21)30-24)25(32)31(12-2-10-28)16-17-3-1-11-29-15-17/h1,3-9,11,13-15H,2,12,16H2.
What are the key properties of N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide?
N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-6-fluoro-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide is sourced from PubChem (CID 42750171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).