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

C30H29F3N8 — CID 134196383

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

4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196383) has the molecular formula C30H29F3N8 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196383
• Molecular Formula: C30H29F3N8
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: Cc1ccc([C@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cnn(C3(C(F)(F)F)CC3)c2)cn1
• InChI: InChI=1S/C30H29F3N8/c1-18-5-6-19(13-36-18)25(22-15-39-41(16-22)29(7-8-29)30(31,32)33)40-23-9-20(11-34)26-24(10-23)27(21(12-35)14-37-26)38-17-28(2,3)4/h5-6,9-10,13-16,25,40H,7-8,17H2,1-4H3,(H,37,38)/t25-/m0/s1
• InChIKey: BBSODJBDGOGZSR-VWLOTQADSA-N
• XLogP: 6.59
• TPSA: 115.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile (CID 134196383) is 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is Cc1ccc([C@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cnn(C3(C(F)(F)F)CC3)c2)cn1.

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

The InChIKey is BBSODJBDGOGZSR-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29F3N8/c1-18-5-6-19(13-36-18)25(22-15-39-41(16-22)29(7-8-29)30(31,32)33)40-23-9-20(11-34)26-24(10-23)27(21(12-35)14-37-26)38-17-28(2,3)4/h5-6,9-10,13-16,25,40H,7-8,17H2,1-4H3,(H,37,38)/t25-/m0/s1.

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

4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 558.61 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-(6-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).