8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile

C31H26ClF2N7 — CID 166790075

About 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 166790075) has the molecular formula C31H26ClF2N7 and a molecular weight of 570.05 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 166790075
• Molecular Formula: C31H26ClF2N7
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.19
• IUPAC Name: 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CC4)nn3)cc2c1NCC[C@@H](F)c1ccccc1
• InChI: InChI=1S/C31H26ClF2N7/c32-26-15-23(38-30(20-6-8-22(33)9-7-20)28-18-41(40-39-28)24-10-11-24)14-25-29(21(16-35)17-37-31(25)26)36-13-12-27(34)19-4-2-1-3-5-19/h1-9,14-15,17-18,24,27,30,38H,10-13H2,(H,36,37)/t27-,30+/m1/s1
• InChIKey: KDEUJTXOSVMOIO-OFSOJUDTSA-N
• XLogP: 7.54
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile (CID 166790075) is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@@H](c3ccc(F)cc3)c3cn(C4CC4)nn3)cc2c1NCC[C@@H](F)c1ccccc1.

What is the InChIKey of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile?

The InChIKey is KDEUJTXOSVMOIO-OFSOJUDTSA-N. The full InChI is InChI=1S/C31H26ClF2N7/c32-26-15-23(38-30(20-6-8-22(33)9-7-20)28-18-41(40-39-28)24-10-11-24)14-25-29(21(16-35)17-37-31(25)26)36-13-12-27(34)19-4-2-1-3-5-19/h1-9,14-15,17-18,24,27,30,38H,10-13H2,(H,36,37)/t27-,30+/m1/s1.

What are the key properties of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 570.05 g/mol, XLogP of 7.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 166790075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).