6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C32H32FN7 — CID 140819347

About 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 140819347) has the molecular formula C32H32FN7 and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819347
• Molecular Formula: C32H32FN7
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(C)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C32H32FN7/c1-3-28(21-7-5-4-6-8-21)37-31-23(17-34)18-35-30-20(2)15-25(16-27(30)31)36-32(22-9-11-24(33)12-10-22)29-19-40(39-38-29)26-13-14-26/h4-12,15-16,18-19,26,28,32,36,38-39H,3,13-14H2,1-2H3,(H,35,37)/t28-,32?/m1/s1/i32D
• InChIKey: ZFWVKKIVBJWFDU-CWERBJTPSA-N
• XLogP: 6.60
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 140819347) is 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(C)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

What is the InChIKey of 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

The InChIKey is ZFWVKKIVBJWFDU-CWERBJTPSA-N. The full InChI is InChI=1S/C32H32FN7/c1-3-28(21-7-5-4-6-8-21)37-31-23(17-34)18-35-30-20(2)15-25(16-27(30)31)36-32(22-9-11-24(33)12-10-22)29-19-40(39-38-29)26-13-14-26/h4-12,15-16,18-19,26,28,32,36,38-39H,3,13-14H2,1-2H3,(H,35,37)/t28-,32?/m1/s1/i32D.

What are the key properties of 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?

6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 534.66 g/mol, XLogP of 6.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-methyl-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).