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

C33H30F3N9O — CID 155314506

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

4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile (PubChem CID 155314506) has the molecular formula C33H30F3N9O and a molecular weight of 625.66 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
• PubChem CID: 155314506
• Molecular Formula: C33H30F3N9O
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.25
• IUPAC Name: 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
• SMILES: Cc1c(-c2ncco2)cccc1[C@H](Nc1cc(C#N)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C33H30F3N9O/c1-19-22(6-5-7-23(19)30-39-10-11-46-30)29(26-17-45(44-43-26)32(8-9-32)33(34,35)36)42-25-13-20(14-37)12-24-27(41-18-31(2,3)4)21(15-38)16-40-28(24)25/h5-7,10-13,16-17,29,42H,8-9,18H2,1-4H3,(H,40,41)/t29-/m0/s1
• InChIKey: GCWSDMSHGWNZQK-LJAQVGFWSA-N
• XLogP: 7.24
• TPSA: 141.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile (CID 155314506) is 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile.

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

The canonical SMILES for 4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile is Cc1c(-c2ncco2)cccc1[C@H](Nc1cc(C#N)cc2c(NCC(C)(C)C)c(C#N)cnc12)c1cn(C2(C(F)(F)F)CC2)nn1.

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

The InChIKey is GCWSDMSHGWNZQK-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30F3N9O/c1-19-22(6-5-7-23(19)30-39-10-11-46-30)29(26-17-45(44-43-26)32(8-9-32)33(34,35)36)42-25-13-20(14-37)12-24-27(41-18-31(2,3)4)21(15-38)16-40-28(24)25/h5-7,10-13,16-17,29,42H,8-9,18H2,1-4H3,(H,40,41)/t29-/m0/s1.

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

4-(2,2-dimethylpropylamino)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile has a molecular weight of 625.66 g/mol, XLogP of 7.24, 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)-8-[[(S)-[2-methyl-3-(1,3-oxazol-2-yl)phenyl]-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile is sourced from PubChem (CID 155314506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).