8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile

C26H18Cl2FN7 — CID 162161679

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile
SMILESCn1cc([C@@H](Cc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccnc2)nn1
InChIInChI=1S/C26H18Cl2FN7/c1-36-14-24(34-35-36)19(16-3-2-6-31-12-16)7-15-8-20-25(33-18-4-5-23(29)21(27)10-18)17(11-30)13-32-26(20)22(28)9-15/h2-6,8-10,12-14,19H,7H2,1H3,(H,32,33)/t19-/m0/s1
InChIKeyZMOJWOLZCSROJB-IBGZPJMESA-N
MW518.38 g/mol
LogP6.19
Rot. Bonds6

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile (PubChem CID 162161679) has the molecular formula C26H18Cl2FN7 and a molecular weight of 518.38 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile
PubChem CID162161679
Molecular FormulaC26H18Cl2FN7
Molecular Weight518.38 g/mol
Exact Mass517.10
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile
SMILESCn1cc([C@@H](Cc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccnc2)nn1
InChIInChI=1S/C26H18Cl2FN7/c1-36-14-24(34-35-36)19(16-3-2-6-31-12-16)7-15-8-20-25(33-18-4-5-23(29)21(27)10-18)17(11-30)13-32-26(20)22(28)9-15/h2-6,8-10,12-14,19H,7H2,1H3,(H,32,33)/t19-/m0/s1
InChIKeyZMOJWOLZCSROJB-IBGZPJMESA-N
XLogP6.19
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile (CID 162161679) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile is Cn1cc([C@@H](Cc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cccnc2)nn1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
The InChIKey is ZMOJWOLZCSROJB-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18Cl2FN7/c1-36-14-24(34-35-36)19(16-3-2-6-31-12-16)7-15-8-20-25(33-18-4-5-23(29)21(27)10-18)17(11-30)13-32-26(20)22(28)9-15/h2-6,8-10,12-14,19H,7H2,1H3,(H,32,33)/t19-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile has a molecular weight of 518.38 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[(2S)-2-(1-methyltriazol-4-yl)-2-pyridin-3-ylethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 162161679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).