1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H17F5N4O3 — CID 68870138

IUPAC1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(COc3c(F)cc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C30H17F5N4O3/c31-21-12-22(25-2-1-3-26(38-25)39-28(30(33,34)35)23(15-37-39)29(40)41)27(24(32)13-21)42-16-18-6-10-20(11-7-18)19-8-4-17(14-36)5-9-19/h1-13,15H,16H2,(H,40,41)
InChIKeyVQOPHLUVKQVAGC-UHFFFAOYSA-N
MW576.48 g/mol
LogP7.05
Rot. Bonds7

About 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870138) has the molecular formula C30H17F5N4O3 and a molecular weight of 576.48 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870138
Molecular FormulaC30H17F5N4O3
Molecular Weight576.48 g/mol
Exact Mass576.12
IUPAC Name1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(COc3c(F)cc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1
InChIInChI=1S/C30H17F5N4O3/c31-21-12-22(25-2-1-3-26(38-25)39-28(30(33,34)35)23(15-37-39)29(40)41)27(24(32)13-21)42-16-18-6-10-20(11-7-18)19-8-4-17(14-36)5-9-19/h1-13,15H,16H2,(H,40,41)
InChIKeyVQOPHLUVKQVAGC-UHFFFAOYSA-N
XLogP7.05
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870138) is 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is N#Cc1ccc(-c2ccc(COc3c(F)cc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)cc1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VQOPHLUVKQVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F5N4O3/c31-21-12-22(25-2-1-3-26(38-25)39-28(30(33,34)35)23(15-37-39)29(40)41)27(24(32)13-21)42-16-18-6-10-20(11-7-18)19-8-4-17(14-36)5-9-19/h1-13,15H,16H2,(H,40,41).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 576.48 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(4-cyanophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).