1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H19ClF6N4O3 — CID 25231700

About 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25231700) has the molecular formula C30H19ClF6N4O3 and a molecular weight of 632.95 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 25231700
• Molecular Formula: C30H19ClF6N4O3
• Molecular Weight: 632.95 g/mol
• Exact Mass: 632.10
• IUPAC Name: 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ncc(Cl)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
• InChI: InChI=1S/C30H19ClF6N4O3/c1-16-11-18(17-7-9-20(10-8-17)29(32,33)34)5-6-19(16)15-44-27-22(12-21(31)13-38-27)24-3-2-4-25(40-24)41-26(30(35,36)37)23(14-39-41)28(42)43/h2-14H,15H2,1H3,(H,42,43)
• InChIKey: ASTMSEGPIRWCRN-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.95
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25231700) is 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ncc(Cl)cc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.

What is the InChIKey of 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is ASTMSEGPIRWCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClF6N4O3/c1-16-11-18(17-7-9-20(10-8-17)29(32,33)34)5-6-19(16)15-44-27-22(12-21(31)13-38-27)24-3-2-4-25(40-24)41-26(30(35,36)37)23(14-39-41)28(42)43/h2-14H,15H2,1H3,(H,42,43).

What are the key properties of 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 632.95 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-chloro-2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3-pyridinyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25231700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).