4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile

C32H24FN9 — CID 140819359

About 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile

4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 140819359) has the molecular formula C32H24FN9 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 140819359
• Molecular Formula: C32H24FN9
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: [2H]C(Nc1cc(C#N)c2ncc(C#N)c(N[C@H](CC#N)c3ccccc3)c2c1)(c1ccc(F)cc1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C32H24FN9/c33-24-8-6-21(7-9-24)32(29-19-42(41-40-29)26-10-11-26)38-25-14-22(16-35)30-27(15-25)31(23(17-36)18-37-30)39-28(12-13-34)20-4-2-1-3-5-20/h1-9,14-15,18-19,26,28,32,38H,10-12H2,(H,37,39)/t28-,32?/m1/s1/i32D
• InChIKey: HTHUOMODABOFGC-CWERBJTPSA-N
• XLogP: 6.31
• TPSA: 139.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 140819359) is 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile?

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

What is the InChIKey of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is HTHUOMODABOFGC-CWERBJTPSA-N. The full InChI is InChI=1S/C32H24FN9/c33-24-8-6-21(7-9-24)32(29-19-42(41-40-29)26-10-11-26)38-25-14-22(16-35)30-27(15-25)31(23(17-36)18-37-30)39-28(12-13-34)20-4-2-1-3-5-20/h1-9,14-15,18-19,26,28,32,38H,10-12H2,(H,37,39)/t28-,32?/m1/s1/i32D.

What are the key properties of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile?

4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 554.61 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 140819359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).