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

C36H40F2N4O3 — CID 66547697

IUPAC5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C36H40F2N4O3/c1-22(2)42-33(24(4)32(40-42)35(43)44)31-10-6-9-30(39-31)29-8-5-7-23(3)34(29)45-21-25-11-12-27-20-41(18-15-26(27)19-25)28-13-16-36(37,38)17-14-28/h5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,43,44)
InChIKeyDPKIHRNLMJGUTP-UHFFFAOYSA-N
MW614.74 g/mol
LogP8.02
Rot. Bonds8

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

5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 66547697) has the molecular formula C36H40F2N4O3 and a molecular weight of 614.74 g/mol. Its IUPAC name is 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID66547697
Molecular FormulaC36H40F2N4O3
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Name5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C36H40F2N4O3/c1-22(2)42-33(24(4)32(40-42)35(43)44)31-10-6-9-30(39-31)29-8-5-7-23(3)34(29)45-21-25-11-12-27-20-41(18-15-26(27)19-25)28-13-16-36(37,38)17-14-28/h5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,43,44)
InChIKeyDPKIHRNLMJGUTP-UHFFFAOYSA-N
XLogP8.02
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid (CID 66547697) is 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C(C)C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2.
What is the InChIKey of 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is DPKIHRNLMJGUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N4O3/c1-22(2)42-33(24(4)32(40-42)35(43)44)31-10-6-9-30(39-31)29-8-5-7-23(3)34(29)45-21-25-11-12-27-20-41(18-15-26(27)19-25)28-13-16-36(37,38)17-14-28/h5-12,19,22,28H,13-18,20-21H2,1-4H3,(H,43,44).
What are the key properties of 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid?
5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 614.74 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-4-methyl-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66547697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).