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

C29H25F3N10 — CID 134196276

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

6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134196276) has the molecular formula C29H25F3N10 and a molecular weight of 570.58 g/mol. Its IUPAC name is 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 134196276
• Molecular Formula: C29H25F3N10
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.22
• IUPAC Name: 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(NC(c3ccc(C#N)nc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc12
• InChI: InChI=1S/C29H25F3N10/c1-27(2,3)16-38-25-19(11-34)14-37-24-18(10-33)8-21(9-22(24)25)39-26(17-4-5-20(12-35)36-13-17)23-15-42(41-40-23)28(6-7-28)29(30,31)32/h4-5,8-9,13-15,26,39H,6-7,16H2,1-3H3,(H,37,38)
• InChIKey: OEHYCQUZJIZREZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 151.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134196276) is 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(NC(c3ccc(C#N)nc3)c3cn(C4(C(F)(F)F)CC4)nn3)cc12.

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

The InChIKey is OEHYCQUZJIZREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N10/c1-27(2,3)16-38-25-19(11-34)14-37-24-18(10-33)8-21(9-22(24)25)39-26(17-4-5-20(12-35)36-13-17)23-15-42(41-40-23)28(6-7-28)29(30,31)32/h4-5,8-9,13-15,26,39H,6-7,16H2,1-3H3,(H,37,38).

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

6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 570.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(6-cyano-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).