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

C31H27F2N7 — CID 140819608

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

6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 140819608) has the molecular formula C31H27F2N7 and a molecular weight of 536.61 g/mol. Its IUPAC name is 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819608
• Molecular Formula: C31H27F2N7
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.24
• IUPAC Name: 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(F)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C31H27F2N7/c1-2-27(19-6-4-3-5-7-19)37-29-21(16-34)17-35-31-25(29)14-23(15-26(31)33)36-30(20-8-10-22(32)11-9-20)28-18-40(39-38-28)24-12-13-24/h3-11,14-15,17-18,24,27,30,36H,2,12-13H2,1H3,(H,35,37)/t27-,30?/m1/s1/i30D
• InChIKey: XZMRJTAEYFOQNJ-WVDUJGPJSA-N
• XLogP: 7.08
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 140819608) is 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(F)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1.

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

The InChIKey is XZMRJTAEYFOQNJ-WVDUJGPJSA-N. The full InChI is InChI=1S/C31H27F2N7/c1-2-27(19-6-4-3-5-7-19)37-29-21(16-34)17-35-31-25(29)14-23(15-26(31)33)36-30(20-8-10-22(32)11-9-20)28-18-40(39-38-28)24-12-13-24/h3-11,14-15,17-18,24,27,30,36H,2,12-13H2,1H3,(H,35,37)/t27-,30?/m1/s1/i30D.

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

6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 536.61 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).