1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C117H110F6N12O12S — CID 157383928

IUPAC1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3ccc(C(=O)O)cc3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3sc(C(=O)O)cc3C)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C30H28N2O3.2C29H27F3N4O3.C29H28N2O3S/c1-20-6-13-29(35-19-21-7-8-25-18-32(2)15-14-24(25)17-21)26(16-20)28-5-3-4-27(31-28)22-9-11-23(12-10-22)30(33)34;1-17-7-10-25(39-16-20-9-8-19-15-35(3)12-11-21(19)18(20)2)22(13-17)24-5-4-6-26(34-24)36-27(29(30,31)32)23(14-33-36)28(37)38;1-18-6-9-25(39-17-19-7-8-20-10-12-35(2)13-11-21(20)15-19)22(14-18)24-4-3-5-26(34-24)36-27(29(30,31)32)23(16-33-36)28(37)38;1-18-7-10-26(34-17-20-8-9-22-16-31(3)12-11-21(22)15-20)23(13-18)24-5-4-6-25(30-24)28-19(2)14-27(35-28)29(32)33/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,33,34);4-10,13-14H,11-12,15-16H2,1-3H3,(H,37,38);3-9,14-16H,10-13,17H2,1-2H3,(H,37,38);4-10,13-15H,11-12,16-17H2,1-3H3,(H,32,33)
InChIKeyBLEYSLMWTXNRKX-UHFFFAOYSA-N
MW2022.29 g/mol
LogP23.75
Rot. Bonds24

About 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 157383928) has the molecular formula C117H110F6N12O12S and a molecular weight of 2022.29 g/mol. Its IUPAC name is 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID157383928
Molecular FormulaC117H110F6N12O12S
Molecular Weight2022.29 g/mol
Exact Mass2020.80
IUPAC Name1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3ccc(C(=O)O)cc3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3sc(C(=O)O)cc3C)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
InChIInChI=1S/C30H28N2O3.2C29H27F3N4O3.C29H28N2O3S/c1-20-6-13-29(35-19-21-7-8-25-18-32(2)15-14-24(25)17-21)26(16-20)28-5-3-4-27(31-28)22-9-11-23(12-10-22)30(33)34;1-17-7-10-25(39-16-20-9-8-19-15-35(3)12-11-21(19)18(20)2)22(13-17)24-5-4-6-26(34-24)36-27(29(30,31)32)23(14-33-36)28(37)38;1-18-6-9-25(39-17-19-7-8-20-10-12-35(2)13-11-21(20)15-19)22(14-18)24-4-3-5-26(34-24)36-27(29(30,31)32)23(16-33-36)28(37)38;1-18-7-10-26(34-17-20-8-9-22-16-31(3)12-11-21(22)15-20)23(13-18)24-5-4-6-25(30-24)28-19(2)14-27(35-28)29(32)33/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,33,34);4-10,13-14H,11-12,15-16H2,1-3H3,(H,37,38);3-9,14-16H,10-13,17H2,1-2H3,(H,37,38);4-10,13-15H,11-12,16-17H2,1-3H3,(H,32,33)
InChIKeyBLEYSLMWTXNRKX-UHFFFAOYSA-N
XLogP23.75
TPSA286.28 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002022.29
LogP ≤ 523.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 157383928) is 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3ccc(C(=O)O)cc3)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3sc(C(=O)O)cc3C)n2)c1.Cc1ccc(OCc2ccc3c(c2)CCN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BLEYSLMWTXNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3.2C29H27F3N4O3.C29H28N2O3S/c1-20-6-13-29(35-19-21-7-8-25-18-32(2)15-14-24(25)17-21)26(16-20)28-5-3-4-27(31-28)22-9-11-23(12-10-22)30(33)34;1-17-7-10-25(39-16-20-9-8-19-15-35(3)12-11-21(19)18(20)2)22(13-17)24-5-4-6-26(34-24)36-27(29(30,31)32)23(14-33-36)28(37)38;1-18-6-9-25(39-17-19-7-8-20-10-12-35(2)13-11-21(20)15-19)22(14-18)24-4-3-5-26(34-24)36-27(29(30,31)32)23(16-33-36)28(37)38;1-18-7-10-26(34-17-20-8-9-22-16-31(3)12-11-21(22)15-20)23(13-18)24-5-4-6-25(30-24)28-19(2)14-27(35-28)29(32)33/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,33,34);4-10,13-14H,11-12,15-16H2,1-3H3,(H,37,38);3-9,14-16H,10-13,17H2,1-2H3,(H,37,38);4-10,13-15H,11-12,16-17H2,1-3H3,(H,32,33).
What are the key properties of 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 2022.29 g/mol, XLogP of 23.75, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;4-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]benzoic acid;4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid;1-[6-[5-methyl-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 157383928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).