6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C30H29F3N10 — CID 134212392

About 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134212392) has the molecular formula C30H29F3N10 and a molecular weight of 586.63 g/mol. Its IUPAC name is 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 134212392
• Molecular Formula: C30H29F3N10
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.25
• IUPAC Name: 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: Cc1nc(C#N)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1
• InChI: InChI=1S/C30H29F3N10/c1-17-22(6-5-20(13-36)39-17)27(24-15-43(42-41-24)29(7-8-29)30(31,32)33)40-21-9-18(11-34)25-23(10-21)26(19(12-35)14-37-25)38-16-28(2,3)4/h5-6,9-10,14-15,27,40-42H,7-8,16H2,1-4H3,(H,37,38)/t27-/m0/s1
• InChIKey: YBBATOTWBHWIKY-MHZLTWQESA-N
• XLogP: 5.43
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134212392) is 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is Cc1nc(C#N)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(F)(F)F)CC2)NN1.

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

The InChIKey is YBBATOTWBHWIKY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29F3N10/c1-17-22(6-5-20(13-36)39-17)27(24-15-43(42-41-24)29(7-8-29)30(31,32)33)40-21-9-18(11-34)25-23(10-21)26(19(12-35)14-37-25)38-16-28(2,3)4/h5-6,9-10,14-15,27,40-42H,7-8,16H2,1-4H3,(H,37,38)/t27-/m0/s1.

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

6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 586.63 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-(6-cyano-2-methyl-3-pyridinyl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134212392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).