8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile

C29H25Cl2FN8OS — CID 134212124

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3csc4c3CCNC4)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H25Cl2FN8OS/c30-22-6-16(1-2-24(22)32)36-27-15(8-33)9-35-28-20(27)5-17(7-23(28)31)37-29(21-14-42-26-10-34-4-3-19(21)26)25-11-40(39-38-25)18-12-41-13-18/h1-2,5-7,9,11,14,18,29,34,37-39H,3-4,10,12-13H2,(H,35,36)/t29-/m0/s1
InChIKeyVLPDGVKKSVVOKE-LJAQVGFWSA-N
MW623.55 g/mol
LogP5.72
Rot. Bonds7

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212124) has the molecular formula C29H25Cl2FN8OS and a molecular weight of 623.55 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID134212124
Molecular FormulaC29H25Cl2FN8OS
Molecular Weight623.55 g/mol
Exact Mass622.12
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3csc4c3CCNC4)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H25Cl2FN8OS/c30-22-6-16(1-2-24(22)32)36-27-15(8-33)9-35-28-20(27)5-17(7-23(28)31)37-29(21-14-42-26-10-34-4-3-19(21)26)25-11-40(39-38-25)18-12-41-13-18/h1-2,5-7,9,11,14,18,29,34,37-39H,3-4,10,12-13H2,(H,35,36)/t29-/m0/s1
InChIKeyVLPDGVKKSVVOKE-LJAQVGFWSA-N
XLogP5.72
TPSA109.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.55
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile (CID 134212124) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4COC4)NN3)c3csc4c3CCNC4)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is VLPDGVKKSVVOKE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25Cl2FN8OS/c30-22-6-16(1-2-24(22)32)36-27-15(8-33)9-35-28-20(27)5-17(7-23(28)31)37-29(21-14-42-26-10-34-4-3-19(21)26)25-11-40(39-38-25)18-12-41-13-18/h1-2,5-7,9,11,14,18,29,34,37-39H,3-4,10,12-13H2,(H,35,36)/t29-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 623.55 g/mol, XLogP of 5.72, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).