6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C25H15Cl3FN7 — CID 155314359

IUPAC6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn[nH]n3)cc(Cl)cc2c1Nc1cc(Cl)ccc1F
InChIInChI=1S/C25H15Cl3FN7/c26-15-3-1-13(2-4-15)24(22-12-32-36-35-22)34-21-9-17(28)7-18-23(14(10-30)11-31-25(18)21)33-20-8-16(27)5-6-19(20)29/h1-9,11-12,24,34H,(H,31,33)(H,32,35,36)/t24-/m0/s1
InChIKeyWZQFAMGPBBGQBB-DEOSSOPVSA-N
MW538.80 g/mol
LogP7.27
Rot. Bonds6

About 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314359) has the molecular formula C25H15Cl3FN7 and a molecular weight of 538.80 g/mol. Its IUPAC name is 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID155314359
Molecular FormulaC25H15Cl3FN7
Molecular Weight538.80 g/mol
Exact Mass537.04
IUPAC Name6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn[nH]n3)cc(Cl)cc2c1Nc1cc(Cl)ccc1F
InChIInChI=1S/C25H15Cl3FN7/c26-15-3-1-13(2-4-15)24(22-12-32-36-35-22)34-21-9-17(28)7-18-23(14(10-30)11-31-25(18)21)33-20-8-16(27)5-6-19(20)29/h1-9,11-12,24,34H,(H,31,33)(H,32,35,36)/t24-/m0/s1
InChIKeyWZQFAMGPBBGQBB-DEOSSOPVSA-N
XLogP7.27
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314359) is 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(N[C@@H](c3ccc(Cl)cc3)c3cn[nH]n3)cc(Cl)cc2c1Nc1cc(Cl)ccc1F.
What is the InChIKey of 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is WZQFAMGPBBGQBB-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H15Cl3FN7/c26-15-3-1-13(2-4-15)24(22-12-32-36-35-22)34-21-9-17(28)7-18-23(14(10-30)11-31-25(18)21)33-20-8-16(27)5-6-19(20)29/h1-9,11-12,24,34H,(H,31,33)(H,32,35,36)/t24-/m0/s1.
What are the key properties of 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 538.80 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).