1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H31F3N4O3 — CID 66547864

IUPAC1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H31F3N4O3/c1-20-9-12-28(42-19-21-10-11-23-18-38(14-13-22(23)16-21)24-5-2-3-6-24)25(15-20)27-7-4-8-29(37-27)39-30(32(33,34)35)26(17-36-39)31(40)41/h4,7-12,15-17,24H,2-3,5-6,13-14,18-19H2,1H3,(H,40,41)
InChIKeyRXRVZVPCLBWBNW-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.84
Rot. Bonds7

About 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547864) has the molecular formula C32H31F3N4O3 and a molecular weight of 576.62 g/mol. Its IUPAC name is 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547864
Molecular FormulaC32H31F3N4O3
Molecular Weight576.62 g/mol
Exact Mass576.23
IUPAC Name1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CCCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C32H31F3N4O3/c1-20-9-12-28(42-19-21-10-11-23-18-38(14-13-22(23)16-21)24-5-2-3-6-24)25(15-20)27-7-4-8-29(37-27)39-30(32(33,34)35)26(17-36-39)31(40)41/h4,7-12,15-17,24H,2-3,5-6,13-14,18-19H2,1H3,(H,40,41)
InChIKeyRXRVZVPCLBWBNW-UHFFFAOYSA-N
XLogP6.84
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547864) is 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCCC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is RXRVZVPCLBWBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O3/c1-20-9-12-28(42-19-21-10-11-23-18-38(14-13-22(23)16-21)24-5-2-3-6-24)25(15-20)27-7-4-8-29(37-27)39-30(32(33,34)35)26(17-36-39)31(40)41/h4,7-12,15-17,24H,2-3,5-6,13-14,18-19H2,1H3,(H,40,41).
What are the key properties of 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 576.62 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2-cyclopentyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).