2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid

C25H15ClF6N6O3 — CID 58554531

About 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid

2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid (PubChem CID 58554531) has the molecular formula C25H15ClF6N6O3 and a molecular weight of 596.88 g/mol. Its IUPAC name is 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid
• PubChem CID: 58554531
• Molecular Formula: C25H15ClF6N6O3
• Molecular Weight: 596.88 g/mol
• Exact Mass: 596.08
• IUPAC Name: 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid
• SMILES: Cc1cc(C#N)cc(C(=O)O)c1CC(=O)c1cc(Cn2cnc(C(F)(F)F)c2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H15ClF6N6O3/c1-12-5-13(9-33)6-16(23(40)41)15(12)8-19(39)18-7-14(36-38(18)22-17(26)3-2-4-34-22)10-37-11-35-20(24(27,28)29)21(37)25(30,31)32/h2-7,11H,8,10H2,1H3,(H,40,41)
• InChIKey: UWROPSWPMCHUGC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.88
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid?

The IUPAC name of 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid (CID 58554531) is 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid.

What is the SMILES notation for 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid?

The canonical SMILES for 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid is Cc1cc(C#N)cc(C(=O)O)c1CC(=O)c1cc(Cn2cnc(C(F)(F)F)c2C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid?

The InChIKey is UWROPSWPMCHUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF6N6O3/c1-12-5-13(9-33)6-16(23(40)41)15(12)8-19(39)18-7-14(36-38(18)22-17(26)3-2-4-34-22)10-37-11-35-20(24(27,28)29)21(37)25(30,31)32/h2-7,11H,8,10H2,1H3,(H,40,41).

What are the key properties of 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid?

2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid has a molecular weight of 596.88 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[[4,5-bis(trifluoromethyl)imidazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methylbenzoic acid is sourced from PubChem (CID 58554531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).