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

C30H27F3N4O3 — CID 66547691

IUPAC1-[6-[2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C30H27F3N4O3/c1-18-5-10-26(40-17-19-6-7-21-16-36(22-8-9-22)12-11-20(21)14-19)23(13-18)25-3-2-4-27(35-25)37-28(30(31,32)33)24(15-34-37)29(38)39/h2-7,10,13-15,22H,8-9,11-12,16-17H2,1H3,(H,38,39)
InChIKeyLYDXIWXHPYLLSM-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.06
Rot. Bonds7

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

1-[6-[2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66547691) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[6-[2-[(2-cyclopropyl-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-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66547691
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name1-[6-[2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C2CC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C30H27F3N4O3/c1-18-5-10-26(40-17-19-6-7-21-16-36(22-8-9-22)12-11-20(21)14-19)23(13-18)25-3-2-4-27(35-25)37-28(30(31,32)33)24(15-34-37)29(38)39/h2-7,10,13-15,22H,8-9,11-12,16-17H2,1H3,(H,38,39)
InChIKeyLYDXIWXHPYLLSM-UHFFFAOYSA-N
XLogP6.06
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.06
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-cyclopropyl-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-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66547691) is 1-[6-[2-[(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is LYDXIWXHPYLLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-18-5-10-26(40-17-19-6-7-21-16-36(22-8-9-22)12-11-20(21)14-19)23(13-18)25-3-2-4-27(35-25)37-28(30(31,32)33)24(15-34-37)29(38)39/h2-7,10,13-15,22H,8-9,11-12,16-17H2,1H3,(H,38,39).
What are the key properties of 1-[6-[2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 548.57 g/mol, XLogP of 6.06, 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-cyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66547691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).