4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C26H30ClF3N4O4 — CID 123652913

About 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 123652913) has the molecular formula C26H30ClF3N4O4 and a molecular weight of 555.00 g/mol. Its IUPAC name is 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 123652913
• Molecular Formula: C26H30ClF3N4O4
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.19
• IUPAC Name: 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CCc1cncc(Cl)c1C(=O)CN(C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)C1CC1(C)C
• InChI: InChI=1S/C26H30ClF3N4O4/c1-4-14-10-31-12-18(27)21(14)19(35)13-33(20-9-25(20,2)3)23(36)17-11-32-34(22(17)26(28,29)30)16-7-5-15(6-8-16)24(37)38/h10-12,15-16,20H,4-9,13H2,1-3H3,(H,37,38)
• InChIKey: LVCQZDQAXOSNHR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 123652913) is 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CCc1cncc(Cl)c1C(=O)CN(C(=O)c1cnn(C2CCC(C(=O)O)CC2)c1C(F)(F)F)C1CC1(C)C.

What is the InChIKey of 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is LVCQZDQAXOSNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4O4/c1-4-14-10-31-12-18(27)21(14)19(35)13-33(20-9-25(20,2)3)23(36)17-11-32-34(22(17)26(28,29)30)16-7-5-15(6-8-16)24(37)38/h10-12,15-16,20H,4-9,13H2,1-3H3,(H,37,38).

What are the key properties of 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?

4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 555.00 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3-chloro-5-ethyl-4-pyridinyl)-2-oxoethyl]-(2,2-dimethylcyclopropyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123652913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).