4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile

C34H33F3N10 — CID 138677029

About 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 138677029) has the molecular formula C34H33F3N10 and a molecular weight of 638.70 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 138677029
• Molecular Formula: C34H33F3N10
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.28
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: Cc1c(-c2ccn(C)n2)cccc1C(Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C34H33F3N10/c1-20-24(27-9-12-46(5)44-27)7-6-8-25(20)31(28-18-47(45-43-28)33(10-11-33)34(35,36)37)42-23-13-21(15-38)29-26(14-23)30(22(16-39)17-40-29)41-19-32(2,3)4/h6-9,12-14,17-18,31,42H,10-11,19H2,1-5H3,(H,40,41)
• InChIKey: AMWWFPBUHLOONS-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 133.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 138677029) is 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is Cc1c(-c2ccn(C)n2)cccc1C(Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is AMWWFPBUHLOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N10/c1-20-24(27-9-12-46(5)44-27)7-6-8-25(20)31(28-18-47(45-43-28)33(10-11-33)34(35,36)37)42-23-13-21(15-38)29-26(14-23)30(22(16-39)17-40-29)41-19-32(2,3)4/h6-9,12-14,17-18,31,42H,10-11,19H2,1-5H3,(H,40,41).

What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile?

4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 638.70 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[[2-methyl-3-(1-methylpyrazol-3-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 138677029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).