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

C32H29ClF3N7 — CID 140819709

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

8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 140819709) has the molecular formula C32H29ClF3N7 and a molecular weight of 605.09 g/mol. Its IUPAC name is 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819709
• Molecular Formula: C32H29ClF3N7
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.22
• IUPAC Name: 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2(C(F)F)CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C32H29ClF3N7/c1-2-26(19-6-4-3-5-7-19)40-28-21(16-37)17-38-30-24(28)14-23(15-25(30)33)39-29(20-8-10-22(34)11-9-20)27-18-43(42-41-27)32(12-13-32)31(35)36/h3-11,14-15,17-18,26,29,31,39,41-42H,2,12-13H2,1H3,(H,38,40)/t26-,29?/m1/s1/i29D
• InChIKey: YFERYQORBMTZEG-CRPLCIOOSA-N
• XLogP: 7.58
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 140819709) is 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CC)c3ccccc3)c2c1)(C1=CN(C2(C(F)F)CC2)NN1)c1ccc(F)cc1.

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

The InChIKey is YFERYQORBMTZEG-CRPLCIOOSA-N. The full InChI is InChI=1S/C32H29ClF3N7/c1-2-26(19-6-4-3-5-7-19)40-28-21(16-37)17-38-30-24(28)14-23(15-25(30)33)39-29(20-8-10-22(34)11-9-20)27-18-43(42-41-27)32(12-13-32)31(35)36/h3-11,14-15,17-18,26,29,31,39,41-42H,2,12-13H2,1H3,(H,38,40)/t26-,29?/m1/s1/i29D.

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

8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 605.09 g/mol, XLogP of 7.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).