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

C33H34F2N4O3 — CID 66547175

IUPAC2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C33H34F2N4O3/c1-21-5-3-6-26(27-7-4-8-28(37-27)31-36-18-29(32(40)41)38(31)2)30(21)42-20-22-9-10-24-19-39(16-13-23(24)17-22)25-11-14-33(34,35)15-12-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3,(H,40,41)
InChIKeyKQVNJGFBORBAQI-UHFFFAOYSA-N
MW572.66 g/mol
LogP6.67
Rot. Bonds7

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

2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 66547175) has the molecular formula C33H34F2N4O3 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
PubChem CID66547175
Molecular FormulaC33H34F2N4O3
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2
InChIInChI=1S/C33H34F2N4O3/c1-21-5-3-6-26(27-7-4-8-28(37-27)31-36-18-29(32(40)41)38(31)2)30(21)42-20-22-9-10-24-19-39(16-13-23(24)17-22)25-11-14-33(34,35)15-12-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3,(H,40,41)
InChIKeyKQVNJGFBORBAQI-UHFFFAOYSA-N
XLogP6.67
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
The IUPAC name of 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid (CID 66547175) is 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid is Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCC(F)(F)CC1)C2.
What is the InChIKey of 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
The InChIKey is KQVNJGFBORBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O3/c1-21-5-3-6-26(27-7-4-8-28(37-27)31-36-18-29(32(40)41)38(31)2)30(21)42-20-22-9-10-24-19-39(16-13-23(24)17-22)25-11-14-33(34,35)15-12-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3,(H,40,41).
What are the key properties of 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?
2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 572.66 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 66547175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).