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

C33H34F2N4O4 — CID 73442280

IUPAC1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(CC2CC(F)(F)C2)C3)n1
InChIInChI=1S/C33H34F2N4O4/c1-20-6-4-7-26(28-8-5-9-29(37-28)39-31(42-3)27(16-36-39)32(40)41)30(20)43-19-24-11-10-23-18-38(13-12-25(23)21(24)2)17-22-14-33(34,35)15-22/h4-11,16,22H,12-15,17-19H2,1-3H3,(H,40,41)
InChIKeyHSIGBEIRLDSNSN-UHFFFAOYSA-N
MW588.66 g/mol
LogP6.24
Rot. Bonds9

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

1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (PubChem CID 73442280) has the molecular formula C33H34F2N4O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
PubChem CID73442280
Molecular FormulaC33H34F2N4O4
Molecular Weight588.66 g/mol
Exact Mass588.25
IUPAC Name1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
SMILESCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(CC2CC(F)(F)C2)C3)n1
InChIInChI=1S/C33H34F2N4O4/c1-20-6-4-7-26(28-8-5-9-29(37-28)39-31(42-3)27(16-36-39)32(40)41)30(20)43-19-24-11-10-23-18-38(13-12-25(23)21(24)2)17-22-14-33(34,35)15-22/h4-11,16,22H,12-15,17-19H2,1-3H3,(H,40,41)
InChIKeyHSIGBEIRLDSNSN-UHFFFAOYSA-N
XLogP6.24
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 123289929
1-[6-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propan-2-yloxypyrazole-4-carboxylic acid
CID 73442460
sodium;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;5-methoxy-1-[6-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;chlorite
CID 161180677
5-methoxy-1-[6-[3-methyl-2-[[(7E)-1-methyl-7-[[(3R)-oxolan-3-yl]methyl]-5,6,9,10-tetrahydrobenzo[8]annulen-2-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 174245779
1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid
CID 146298863
5-methoxy-1-[6-[5-methyl-6-[[5-methyl-2-[[(3S)-oxolan-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 139353235
1-[6-[6-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-5-methylcyclohexa-1,5-dien-1-yl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
CID 153391458
1-[6-[2-[(5-chloro-2-cyclobutyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxy-N-oxopyrazole-4-carboxamide
CID 139353125
1-[6-[2-[2-[8-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]ethoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
CID 174245822
1-[6-(2,3-dimethylphenyl)-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid
CID 169196910
5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 73441937
5-ethoxy-1-[6-[2-[[2-[2-(2-hydroxyethoxy)ethyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methylamino]-3-methylphenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 171550180

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid (CID 73442280) is 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is COc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(CC2CC(F)(F)C2)C3)n1.
What is the InChIKey of 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
The InChIKey is HSIGBEIRLDSNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O4/c1-20-6-4-7-26(28-8-5-9-29(37-28)39-31(42-3)27(16-36-39)32(40)41)30(20)43-19-24-11-10-23-18-38(13-12-25(23)21(24)2)17-22-14-33(34,35)15-22/h4-11,16,22H,12-15,17-19H2,1-3H3,(H,40,41).
What are the key properties of 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid?
1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid has a molecular weight of 588.66 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[2-[(3,3-difluorocyclobutyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-5-methoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 73442280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).