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

C29H23Cl2FN8OS — CID 166646275

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3cc4c(s3)CN(C3COC3)CC4)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H23Cl2FN8OS/c30-21-7-17(1-2-23(21)32)36-27-16(9-33)10-34-28-20(27)6-18(8-22(28)31)37-29(24-11-35-39-38-24)25-5-15-3-4-40(12-26(15)42-25)19-13-41-14-19/h1-2,5-8,10-11,19,29,37H,3-4,12-14H2,(H,34,36)(H,35,38,39)
InChIKeyCNLJZDXPFFFTBT-UHFFFAOYSA-N
MW621.53 g/mol
LogP6.43
Rot. Bonds7

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 166646275) has the molecular formula C29H23Cl2FN8OS and a molecular weight of 621.53 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID166646275
Molecular FormulaC29H23Cl2FN8OS
Molecular Weight621.53 g/mol
Exact Mass620.11
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3cc4c(s3)CN(C3COC3)CC4)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H23Cl2FN8OS/c30-21-7-17(1-2-23(21)32)36-27-16(9-33)10-34-28-20(27)6-18(8-22(28)31)37-29(24-11-35-39-38-24)25-5-15-3-4-40(12-26(15)42-25)19-13-41-14-19/h1-2,5-8,10-11,19,29,37H,3-4,12-14H2,(H,34,36)(H,35,38,39)
InChIKeyCNLJZDXPFFFTBT-UHFFFAOYSA-N
XLogP6.43
TPSA114.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 166646275) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(c3cn[nH]n3)c3cc4c(s3)CN(C3COC3)CC4)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is CNLJZDXPFFFTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN8OS/c30-21-7-17(1-2-23(21)32)36-27-16(9-33)10-34-28-20(27)6-18(8-22(28)31)37-29(24-11-35-39-38-24)25-5-15-3-4-40(12-26(15)42-25)19-13-41-14-19/h1-2,5-8,10-11,19,29,37H,3-4,12-14H2,(H,34,36)(H,35,38,39).
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 621.53 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 166646275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).