1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

C31H22F6N2O3 — CID 11541566

IUPAC1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3c(-c4ccc(C(F)(F)F)cc4)nc(-c4ccc(C(F)(F)F)cc4)cc32)cc1
InChIInChI=1S/C31H22F6N2O3/c1-17(2)42-23-13-11-22(12-14-23)39-26-16-25(18-3-7-20(8-4-18)30(32,33)34)38-28(24(26)15-27(39)29(40)41)19-5-9-21(10-6-19)31(35,36)37/h3-17H,1-2H3,(H,40,41)
InChIKeyQWCLIJUULKAPQG-UHFFFAOYSA-N
MW584.52 g/mol
LogP8.88
Rot. Bonds6

About 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (PubChem CID 11541566) has the molecular formula C31H22F6N2O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
PubChem CID11541566
Molecular FormulaC31H22F6N2O3
Molecular Weight584.52 g/mol
Exact Mass584.15
IUPAC Name1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)cc3c(-c4ccc(C(F)(F)F)cc4)nc(-c4ccc(C(F)(F)F)cc4)cc32)cc1
InChIInChI=1S/C31H22F6N2O3/c1-17(2)42-23-13-11-22(12-14-23)39-26-16-25(18-3-7-20(8-4-18)30(32,33)34)38-28(24(26)15-27(39)29(40)41)19-5-9-21(10-6-19)31(35,36)37/h3-17H,1-2H3,(H,40,41)
InChIKeyQWCLIJUULKAPQG-UHFFFAOYSA-N
XLogP8.88
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid (CID 11541566) is 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)cc3c(-c4ccc(C(F)(F)F)cc4)nc(-c4ccc(C(F)(F)F)cc4)cc32)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is QWCLIJUULKAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6N2O3/c1-17(2)42-23-13-11-22(12-14-23)39-26-16-25(18-3-7-20(8-4-18)30(32,33)34)38-28(24(26)15-27(39)29(40)41)19-5-9-21(10-6-19)31(35,36)37/h3-17H,1-2H3,(H,40,41).
What are the key properties of 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid?
1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 584.52 g/mol, XLogP of 8.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 11541566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).