4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile

C23H17ClFN5 — CID 69259031

IUPAC4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
SMILESCc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1cccnc1
InChIInChI=1S/C23H17ClFN5/c1-14-7-22-18(9-21(14)28-12-15-3-2-6-27-11-15)23(16(10-26)13-29-22)30-17-4-5-20(25)19(24)8-17/h2-9,11,13,28H,12H2,1H3,(H,29,30)
InChIKeyXTCDMQMWLPKZTM-UHFFFAOYSA-N
MW417.88 g/mol
LogP5.96
Rot. Bonds5

About 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile (PubChem CID 69259031) has the molecular formula C23H17ClFN5 and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
PubChem CID69259031
Molecular FormulaC23H17ClFN5
Molecular Weight417.88 g/mol
Exact Mass417.12
IUPAC Name4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
SMILESCc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1cccnc1
InChIInChI=1S/C23H17ClFN5/c1-14-7-22-18(9-21(14)28-12-15-3-2-6-27-11-15)23(16(10-26)13-29-22)30-17-4-5-20(25)19(24)8-17/h2-9,11,13,28H,12H2,1H3,(H,29,30)
InChIKeyXTCDMQMWLPKZTM-UHFFFAOYSA-N
XLogP5.96
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile
CID 175257756
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-pyridin-3-yloxyquinolin-6-yl]-4-hydrazinylbut-2-enamide
CID 174673758
4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
CID 141161256
4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid
CID 141161219
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 155314897
4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile
CID 158337879
4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69258739
4-(3-ethenylanilino)-6-(ethylamino)-7-methylquinoline-3-carbonitrile
CID 130458537

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile (CID 69259031) is 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile is Cc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NCc1cccnc1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
The InChIKey is XTCDMQMWLPKZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5/c1-14-7-22-18(9-21(14)28-12-15-3-2-6-27-11-15)23(16(10-26)13-29-22)30-17-4-5-20(25)19(24)8-17/h2-9,11,13,28H,12H2,1H3,(H,29,30).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile has a molecular weight of 417.88 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 69259031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).