3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile

C23H15ClF2N4O — CID 145244630

IUPAC3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3ccc(=O)[nH]c3)cc2c(NCc2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C23H15ClF2N4O/c1-12-22(24)23(29-11-15-6-13(9-27)2-4-18(15)25)17-7-16(19(26)8-20(17)30-12)14-3-5-21(31)28-10-14/h2-8,10H,11H2,1H3,(H,28,31)(H,29,30)
InChIKeyVEVCRCSIBLKJNE-UHFFFAOYSA-N
MW436.85 g/mol
LogP5.31
Rot. Bonds4

About 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile

3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 145244630) has the molecular formula C23H15ClF2N4O and a molecular weight of 436.85 g/mol. Its IUPAC name is 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
PubChem CID145244630
Molecular FormulaC23H15ClF2N4O
Molecular Weight436.85 g/mol
Exact Mass436.09
IUPAC Name3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3ccc(=O)[nH]c3)cc2c(NCc2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C23H15ClF2N4O/c1-12-22(24)23(29-11-15-6-13(9-27)2-4-18(15)25)17-7-16(19(26)8-20(17)30-12)14-3-5-21(31)28-10-14/h2-8,10H,11H2,1H3,(H,28,31)(H,29,30)
InChIKeyVEVCRCSIBLKJNE-UHFFFAOYSA-N
XLogP5.31
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.85
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 170446409
5-[3-chloro-7-fluoro-4-[[(1R)-1-(2-fluoro-5-isocyanophenyl)ethyl]amino]-2-methylquinolin-6-yl]-1H-pyridin-2-one
CID 140893361
3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 170447903
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 126531402
2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde
CID 145244387
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 164574692
3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane
CID 164574597
5-[3-[(2,5-dichlorophenyl)methyl]-6-fluoro-2-methylbenzimidazol-5-yl]-1H-pyridin-2-one
CID 90034087
3-[[(6-bromo-3-chloro-2-methylquinolin-4-yl)amino]methyl]-4-fluorobenzamide
CID 126565883
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
CID 133368259

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile (CID 145244630) is 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3ccc(=O)[nH]c3)cc2c(NCc2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
The InChIKey is VEVCRCSIBLKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2N4O/c1-12-22(24)23(29-11-15-6-13(9-27)2-4-18(15)25)17-7-16(19(26)8-20(17)30-12)14-3-5-21(31)28-10-14/h2-8,10H,11H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 436.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 145244630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).