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

C₂₈H₃₄ClF₃N₄O₄ — CID 118392528

About 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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-[[(2S)-2-(3-chloro-2-pyridinyl)-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 118392528) has the molecular formula C₂₈H₃₄ClF₃N₄O₄ and a molecular weight of 583.05 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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-[[(2S)-2-(3-chloro-2-pyridinyl)-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: 118392528
• Molecular Formula: C₂₈H₃₄ClF₃N₄O₄
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.22
• IUPAC Name: 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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(C[C@H](O)c3ncccc3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)CC1
• InChI: InChI=1S/C28H34ClF3N4O4/c1-26(2)18-11-16(12-19(18)26)35(14-21(37)22-20(29)5-4-10-33-22)24(38)17-13-34-36(23(17)28(30,31)32)15-6-8-27(3,9-7-15)25(39)40/h4-5,10,13,15-16,18-19,21,37H,6-9,11-12,14H2,1-3H3,(H,39,40)/t15?,16?,18-,19+,21-,27?/m0/s1
• InChIKey: JLWCPKHHIPCRRL-VRBWJKOLSA-N
• XLogP: 5.77
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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-[[(2S)-2-(3-chloro-2-pyridinyl)-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 118392528) is 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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-[[(2S)-2-(3-chloro-2-pyridinyl)-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-[[(2S)-2-(3-chloro-2-pyridinyl)-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(C[C@H](O)c3ncccc3Cl)C3C[C@@H]4[C@H](C3)C4(C)C)c2C(F)(F)F)CC1.

What is the InChIKey of 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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 JLWCPKHHIPCRRL-VRBWJKOLSA-N. The full InChI is InChI=1S/C28H34ClF3N4O4/c1-26(2)18-11-16(12-19(18)26)35(14-21(37)22-20(29)5-4-10-33-22)24(38)17-13-34-36(23(17)28(30,31)32)15-6-8-27(3,9-7-15)25(39)40/h4-5,10,13,15-16,18-19,21,37H,6-9,11-12,14H2,1-3H3,(H,39,40)/t15?,16?,18-,19+,21-,27?/m0/s1.

What are the key properties of 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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-[[(2S)-2-(3-chloro-2-pyridinyl)-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 583.05 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-(3-chloro-2-pyridinyl)-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 118392528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118392528 — identifiers, structure, computed properties (public domain)

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