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

C36H38F2N4O3 — CID 66547866

IUPAC1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C3CC3)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C36H38F2N4O3/c1-22-5-3-6-29(30-7-4-8-31(39-30)33-23(2)32(35(43)44)40-42(33)28-11-12-28)34(22)45-21-24-9-10-26-20-41(18-15-25(26)19-24)27-13-16-36(37,38)17-14-27/h3-10,19,27-28H,11-18,20-21H2,1-2H3,(H,43,44)
InChIKeyNZPIAMSGIHKYIV-UHFFFAOYSA-N
MW612.72 g/mol
LogP7.78
Rot. Bonds8

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

1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid (PubChem CID 66547866) has the molecular formula C36H38F2N4O3 and a molecular weight of 612.72 g/mol. Its IUPAC name is 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid
PubChem CID66547866
Molecular FormulaC36H38F2N4O3
Molecular Weight612.72 g/mol
Exact Mass612.29
IUPAC Name1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C3CC3)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C36H38F2N4O3/c1-22-5-3-6-29(30-7-4-8-31(39-30)33-23(2)32(35(43)44)40-42(33)28-11-12-28)34(22)45-21-24-9-10-26-20-41(18-15-25(26)19-24)27-13-16-36(37,38)17-14-27/h3-10,19,27-28H,11-18,20-21H2,1-2H3,(H,43,44)
InChIKeyNZPIAMSGIHKYIV-UHFFFAOYSA-N
XLogP7.78
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-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-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid (CID 66547866) is 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C3CC3)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2.
What is the InChIKey of 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is NZPIAMSGIHKYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N4O3/c1-22-5-3-6-29(30-7-4-8-31(39-30)33-23(2)32(35(43)44)40-42(33)28-11-12-28)34(22)45-21-24-9-10-26-20-41(18-15-25(26)19-24)27-13-16-36(37,38)17-14-27/h3-10,19,27-28H,11-18,20-21H2,1-2H3,(H,43,44).
What are the key properties of 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid?
1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 612.72 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66547866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).