4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C27H33ClF3N5O4 — CID 118383247

About 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 118383247) has the molecular formula C27H33ClF3N5O4 and a molecular weight of 584.04 g/mol. Its IUPAC name is 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 118383247
• Molecular Formula: C27H33ClF3N5O4
• Molecular Weight: 584.04 g/mol
• Exact Mass: 583.22
• IUPAC Name: 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(O)c3ncncc3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)CC1
• InChI: InChI=1S/C27H33ClF3N5O4/c1-25(2)17-8-15(9-18(17)25)35(12-20(37)21-19(28)11-32-13-33-21)23(38)16-10-34-36(22(16)27(29,30)31)14-4-6-26(3,7-5-14)24(39)40/h10-11,13-15,17-18,20,37H,4-9,12H2,1-3H3,(H,39,40)/t14?,15?,17-,18+,20?,26?
• InChIKey: VSWAYHBTCJAKHA-FVTYALCASA-N
• XLogP: 5.16
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.04
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 118383247) is 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(n2ncc(C(=O)N(CC(O)c3ncncc3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is VSWAYHBTCJAKHA-FVTYALCASA-N. The full InChI is InChI=1S/C27H33ClF3N5O4/c1-25(2)17-8-15(9-18(17)25)35(12-20(37)21-19(28)11-32-13-33-21)23(38)16-10-34-36(22(16)27(29,30)31)14-4-6-26(3,7-5-14)24(39)40/h10-11,13-15,17-18,20,37H,4-9,12H2,1-3H3,(H,39,40)/t14?,15?,17-,18+,20?,26?.

What are the key properties of 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 584.04 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(5-chloropyrimidin-4-yl)-2-hydroxyethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118383247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).