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

C₃₁H₂₉Cl₂FN₈OS — CID 134212123

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212123) has the molecular formula C₃₁H₂₉Cl₂FN₈OS and a molecular weight of 651.60 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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212123
• Molecular Formula: C₃₁H₂₉Cl₂FN₈OS
• Molecular Weight: 651.60 g/mol
• Exact Mass: 650.15
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)C3=CN(C4COC4)NN3)csc2C1
• InChI: InChI=1S/C31H29Cl2FN8OS/c1-2-41-6-5-21-23(16-44-28(21)13-41)31(27-12-42(40-39-27)20-14-43-15-20)38-19-7-22-29(37-18-3-4-26(34)24(32)8-18)17(10-35)11-36-30(22)25(33)9-19/h3-4,7-9,11-12,16,20,31,38-40H,2,5-6,13-15H2,1H3,(H,36,37)/t31-/m0/s1
• InChIKey: MECIXIDBAPQFHI-HKBQPEDESA-N
• XLogP: 6.45
• TPSA: 100.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212123) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CCN1CCc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)C3=CN(C4COC4)NN3)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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is MECIXIDBAPQFHI-HKBQPEDESA-N. The full InChI is InChI=1S/C31H29Cl2FN8OS/c1-2-41-6-5-21-23(16-44-28(21)13-41)31(27-12-42(40-39-27)20-14-43-15-20)38-19-7-22-29(37-18-3-4-26(34)24(32)8-18)17(10-35)11-36-30(22)25(33)9-19/h3-4,7-9,11-12,16,20,31,38-40H,2,5-6,13-15H2,1H3,(H,36,37)/t31-/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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-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)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 651.60 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 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)-(6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-[3-(oxetan-3-yl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134212123 — identifiers, structure, computed properties (public domain)

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