1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C29H31F3N6O2S — CID 140704326

About 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 140704326) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 140704326
• Molecular Formula: C29H31F3N6O2S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.22
• IUPAC Name: 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)n1cc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3cnc(C4CCC(C)(C(=O)O)C(C)C4)s3)c2)cn1
• InChI: InChI=1S/C29H31F3N6O2S/c1-16(2)38-15-21(13-35-38)19-10-20(12-22(11-19)36-27-33-8-6-24(37-27)29(30,31)32)23-14-34-25(41-23)18-5-7-28(4,26(39)40)17(3)9-18/h6,8,10-18H,5,7,9H2,1-4H3,(H,39,40)(H,33,36,37)
• InChIKey: BSHMBSWCGHUWDB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 105.82 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	584.67
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 140704326) is 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is CC(C)n1cc(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3cnc(C4CCC(C)(C(=O)O)C(C)C4)s3)c2)cn1.

What is the InChIKey of 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is BSHMBSWCGHUWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-16(2)38-15-21(13-35-38)19-10-20(12-22(11-19)36-27-33-8-6-24(37-27)29(30,31)32)23-14-34-25(41-23)18-5-7-28(4,26(39)40)17(3)9-18/h6,8,10-18H,5,7,9H2,1-4H3,(H,39,40)(H,33,36,37).

What are the key properties of 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 584.67 g/mol, XLogP of 7.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-4-[5-[3-(1-propan-2-ylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 140704326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).