6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile

C32H31F4N9 — CID 138709293

About 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile

6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 138709293) has the molecular formula C32H31F4N9 and a molecular weight of 617.66 g/mol. Its IUPAC name is 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 138709293
• Molecular Formula: C32H31F4N9
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.26
• IUPAC Name: 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile
• SMILES: Cc1c(C#N)cccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C(C)(F)F)c2c1)C1=CN(C2(C(F)F)CC2)NN1
• InChI: InChI=1S/C32H31F4N9/c1-18-19(12-37)6-5-7-23(18)28(25-16-45(44-43-25)32(8-9-32)29(33)34)42-22-10-20(13-38)26-24(11-22)27(21(14-39)15-40-26)41-17-30(2,3)31(4,35)36/h5-7,10-11,15-16,28-29,42-44H,8-9,17H2,1-4H3,(H,40,41)/t28-/m0/s1
• InChIKey: PIAQQLFKANIAPQ-NDEPHWFRSA-N
• XLogP: 6.37
• TPSA: 135.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile (CID 138709293) is 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile is Cc1c(C#N)cccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C(C)(F)F)c2c1)C1=CN(C2(C(F)F)CC2)NN1.

What is the InChIKey of 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile?

The InChIKey is PIAQQLFKANIAPQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31F4N9/c1-18-19(12-37)6-5-7-23(18)28(25-16-45(44-43-25)32(8-9-32)29(33)34)42-22-10-20(13-38)26-24(11-22)27(21(14-39)15-40-26)41-17-30(2,3)31(4,35)36/h5-7,10-11,15-16,28-29,42-44H,8-9,17H2,1-4H3,(H,40,41)/t28-/m0/s1.

What are the key properties of 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile?

6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 617.66 g/mol, XLogP of 6.37, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(3-cyano-2-methylphenyl)-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-[(3,3-difluoro-2,2-dimethylbutyl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 138709293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).