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

C29H25Cl2FN8OS — CID 134212119

IUPAC8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H25Cl2FN8OS/c30-22-6-16(1-2-24(22)32)36-27-15(8-33)9-34-28-20(27)5-17(7-23(28)31)37-29(25-10-35-39-38-25)21-14-42-26-11-40(4-3-19(21)26)18-12-41-13-18/h1-2,5-7,9-10,14,18,29,35,37-39H,3-4,11-13H2,(H,34,36)/t29-/m0/s1
InChIKeyBRUCDPZIVTYZAO-LJAQVGFWSA-N
MW623.55 g/mol
LogP5.72
Rot. Bonds7

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212119) 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)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212119
Molecular FormulaC29H25Cl2FN8OS
Molecular Weight623.55 g/mol
Exact Mass622.12
IUPAC Name8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C29H25Cl2FN8OS/c30-22-6-16(1-2-24(22)32)36-27-15(8-33)9-34-28-20(27)5-17(7-23(28)31)37-29(25-10-35-39-38-25)21-14-42-26-11-40(4-3-19(21)26)18-12-41-13-18/h1-2,5-7,9-10,14,18,29,35,37-39H,3-4,11-13H2,(H,34,36)/t29-/m0/s1
InChIKeyBRUCDPZIVTYZAO-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)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-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-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212119) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[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)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CNNN3)c3csc4c3CCN(C3COC3)C4)cc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is BRUCDPZIVTYZAO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25Cl2FN8OS/c30-22-6-16(1-2-24(22)32)36-27-15(8-33)9-34-28-20(27)5-17(7-23(28)31)37-29(25-10-35-39-38-25)21-14-42-26-11-40(4-3-19(21)26)18-12-41-13-18/h1-2,5-7,9-10,14,18,29,35,37-39H,3-4,11-13H2,(H,34,36)/t29-/m0/s1.
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[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)-2,3-dihydro-1H-triazol-4-yl-[6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).