8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C28H23Cl2FN8S — CID 134196642

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cn[nH]n3)csc2C1
InChIInChI=1S/C28H23Cl2FN8S/c1-2-39-6-5-18-20(14-40-25(18)13-39)28(24-12-34-38-37-24)36-17-7-19-26(35-16-3-4-23(31)21(29)8-16)15(10-32)11-33-27(19)22(30)9-17/h3-4,7-9,11-12,14,28,36H,2,5-6,13H2,1H3,(H,33,35)(H,34,37,38)/t28-/m0/s1
InChIKeyICLBFIJQCMSJRM-NDEPHWFRSA-N
MW593.52 g/mol
LogP7.06
Rot. Bonds7

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196642) has the molecular formula C28H23Cl2FN8S and a molecular weight of 593.52 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID134196642
Molecular FormulaC28H23Cl2FN8S
Molecular Weight593.52 g/mol
Exact Mass592.11
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cn[nH]n3)csc2C1
InChIInChI=1S/C28H23Cl2FN8S/c1-2-39-6-5-18-20(14-40-25(18)13-39)28(24-12-34-38-37-24)36-17-7-19-26(35-16-3-4-23(31)21(29)8-16)15(10-32)11-33-27(19)22(30)9-17/h3-4,7-9,11-12,14,28,36H,2,5-6,13H2,1H3,(H,33,35)(H,34,37,38)/t28-/m0/s1
InChIKeyICLBFIJQCMSJRM-NDEPHWFRSA-N
XLogP7.06
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196642) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cn[nH]n3)csc2C1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is ICLBFIJQCMSJRM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23Cl2FN8S/c1-2-39-6-5-18-20(14-40-25(18)13-39)28(24-12-34-38-37-24)36-17-7-19-26(35-16-3-4-23(31)21(29)8-16)15(10-32)11-33-27(19)22(30)9-17/h3-4,7-9,11-12,14,28,36H,2,5-6,13H2,1H3,(H,33,35)(H,34,37,38)/t28-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 593.52 g/mol, XLogP of 7.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).