6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

C26H14Cl3FN8 — CID 155314742

IUPAC6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
SMILESN#Cc1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(Cl)c(Cl)c4F)c(C#N)cnc23)c2cn[nH]n2)c1
InChIInChI=1S/C26H14Cl3FN8/c27-16-7-17-24(35-19-5-4-18(28)22(29)23(19)30)15(10-32)11-33-26(17)20(8-16)36-25(21-12-34-38-37-21)14-3-1-2-13(6-14)9-31/h1-8,11-12,25,36H,(H,33,35)(H,34,37,38)/t25-/m0/s1
InChIKeyQCWGJXXRKCVGDB-VWLOTQADSA-N
MW563.81 g/mol
LogP7.14
Rot. Bonds6

About 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 155314742) has the molecular formula C26H14Cl3FN8 and a molecular weight of 563.81 g/mol. Its IUPAC name is 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
PubChem CID155314742
Molecular FormulaC26H14Cl3FN8
Molecular Weight563.81 g/mol
Exact Mass562.04
IUPAC Name6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
SMILESN#Cc1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(Cl)c(Cl)c4F)c(C#N)cnc23)c2cn[nH]n2)c1
InChIInChI=1S/C26H14Cl3FN8/c27-16-7-17-24(35-19-5-4-18(28)22(29)23(19)30)15(10-32)11-33-26(17)20(8-16)36-25(21-12-34-38-37-21)14-3-1-2-13(6-14)9-31/h1-8,11-12,25,36H,(H,33,35)(H,34,37,38)/t25-/m0/s1
InChIKeyQCWGJXXRKCVGDB-VWLOTQADSA-N
XLogP7.14
TPSA126.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314359
6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314288
8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
CID 134212115
8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 140819636
8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 158748476
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 155314897
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314814
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-fluorophenyl)-(1,2-oxazol-5-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314830
6-chloro-8-[[(S)-[2-(difluoromethyl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-4-[(5,6-difluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
CID 155314775
8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(2-methyl-3-pyridinyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196122
6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314668
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134197151

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 155314742) is 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is N#Cc1cccc([C@H](Nc2cc(Cl)cc3c(Nc4ccc(Cl)c(Cl)c4F)c(C#N)cnc23)c2cn[nH]n2)c1.
What is the InChIKey of 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
The InChIKey is QCWGJXXRKCVGDB-VWLOTQADSA-N. The full InChI is InChI=1S/C26H14Cl3FN8/c27-16-7-17-24(35-19-5-4-18(28)22(29)23(19)30)15(10-32)11-33-26(17)20(8-16)36-25(21-12-34-38-37-21)14-3-1-2-13(6-14)9-31/h1-8,11-12,25,36H,(H,33,35)(H,34,37,38)/t25-/m0/s1.
What are the key properties of 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?
6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 563.81 g/mol, XLogP of 7.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 155314742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).