1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H17F5N4O3 — CID 68870086

IUPAC1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(COc3ccc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(F)c2)cc1
InChIInChI=1S/C30H17F5N4O3/c31-21-10-11-26(42-16-20-9-8-19(12-24(20)32)18-6-4-17(14-36)5-7-18)22(13-21)25-2-1-3-27(38-25)39-28(30(33,34)35)23(15-37-39)29(40)41/h1-13,15H,16H2,(H,40,41)
InChIKeyNFZQZWTVQZRYSM-UHFFFAOYSA-N
MW576.48 g/mol
LogP7.05
Rot. Bonds7

About 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 68870086) has the molecular formula C30H17F5N4O3 and a molecular weight of 576.48 g/mol. Its IUPAC name is 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID68870086
Molecular FormulaC30H17F5N4O3
Molecular Weight576.48 g/mol
Exact Mass576.12
IUPAC Name1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESN#Cc1ccc(-c2ccc(COc3ccc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(F)c2)cc1
InChIInChI=1S/C30H17F5N4O3/c31-21-10-11-26(42-16-20-9-8-19(12-24(20)32)18-6-4-17(14-36)5-7-18)22(13-21)25-2-1-3-27(38-25)39-28(30(33,34)35)23(15-37-39)29(40)41/h1-13,15H,16H2,(H,40,41)
InChIKeyNFZQZWTVQZRYSM-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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 68870086) is 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is N#Cc1ccc(-c2ccc(COc3ccc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)c(F)c2)cc1.
What is the InChIKey of 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is NFZQZWTVQZRYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F5N4O3/c31-21-10-11-26(42-16-20-9-8-19(12-24(20)32)18-6-4-17(14-36)5-7-18)22(13-21)25-2-1-3-27(38-25)39-28(30(33,34)35)23(15-37-39)29(40)41/h1-13,15H,16H2,(H,40,41).
What are the key properties of 1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-(4-cyanophenyl)-2-fluorophenyl]methoxy]-5-fluorophenyl]-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)-2-fluorophenyl]methoxy]-5-fluorophenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 68870086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).