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

C94H94F6N12O11 — CID 160619045

IUPAC1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCCn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.Cc1ccc(OCc2cc3c(cc2C)CN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.Cn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C33H36N4O4.C32H31F3N4O4.C29H27F3N4O3/c1-3-37-30(33(38)39)19-34-32(37)29-9-5-8-28(35-29)27-7-4-6-22(2)31(27)41-21-23-10-11-25-20-36(15-12-24(25)18-23)26-13-16-40-17-14-26;1-38-28(31(40)41)17-36-30(38)27-7-3-6-26(37-27)24-4-2-5-25(32(33,34)35)29(24)43-19-20-8-9-22-18-39(13-10-21(22)16-20)23-11-14-42-15-12-23;1-17-7-8-25(39-16-21-13-19-9-10-35(3)15-20(19)12-18(21)2)22(11-17)24-5-4-6-26(34-24)36-27(29(30,31)32)23(14-33-36)28(37)38/h4-11,18-19,26H,3,12-17,20-21H2,1-2H3,(H,38,39);2-9,16-17,23H,10-15,18-19H2,1H3,(H,40,41);4-8,11-14H,9-10,15-16H2,1-3H3,(H,37,38)
InChIKeyRGLUQJLPYKXXIZ-UHFFFAOYSA-N
MW1681.85 g/mol
LogP17.57
Rot. Bonds21

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

1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (PubChem CID 160619045) has the molecular formula C94H94F6N12O11 and a molecular weight of 1681.85 g/mol. Its IUPAC name is 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
PubChem CID160619045
Molecular FormulaC94H94F6N12O11
Molecular Weight1681.85 g/mol
Exact Mass1680.71
IUPAC Name1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid
SMILESCCn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.Cc1ccc(OCc2cc3c(cc2C)CN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.Cn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1
InChIInChI=1S/C33H36N4O4.C32H31F3N4O4.C29H27F3N4O3/c1-3-37-30(33(38)39)19-34-32(37)29-9-5-8-28(35-29)27-7-4-6-22(2)31(27)41-21-23-10-11-25-20-36(15-12-24(25)18-23)26-13-16-40-17-14-26;1-38-28(31(40)41)17-36-30(38)27-7-3-6-26(37-27)24-4-2-5-25(32(33,34)35)29(24)43-19-20-8-9-22-18-39(13-10-21(22)16-20)23-11-14-42-15-12-23;1-17-7-8-25(39-16-21-13-19-9-10-35(3)15-20(19)12-18(21)2)22(11-17)24-5-4-6-26(34-24)36-27(29(30,31)32)23(14-33-36)28(37)38/h4-11,18-19,26H,3,12-17,20-21H2,1-2H3,(H,38,39);2-9,16-17,23H,10-15,18-19H2,1H3,(H,40,41);4-8,11-14H,9-10,15-16H2,1-3H3,(H,37,38)
InChIKeyRGLUQJLPYKXXIZ-UHFFFAOYSA-N
XLogP17.57
TPSA259.90 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.85
LogP ≤ 517.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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

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Launch Full Analysis

Related Compounds

1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66546080
3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]imidazole-4-carboxylic acid
CID 66546645
2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyridin-2-yl]-3-methylimidazole-4-carboxylic acid
CID 66547175
1-[6-[5-methyl-2-[[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66547863
1-[6-[2-[(2-cyclohexyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66547865
1-[6-[5-methyl-2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548029
1-[6-[5-methyl-2-[[2-(oxan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548031
1-[6-[5-methyl-2-[[2-(pyrazin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548202
1-[6-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548205
1-[6-[5-methyl-2-[[2-(1-pyrazin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548379
1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548566
1-[6-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 66548567

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid (CID 160619045) is 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is CCn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.Cc1ccc(OCc2cc3c(cc2C)CN(C)CC3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.Cn1c(C(=O)O)cnc1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc3c(c2)CCN(C2CCOCC2)C3)n1.
What is the InChIKey of 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
The InChIKey is RGLUQJLPYKXXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4.C32H31F3N4O4.C29H27F3N4O3/c1-3-37-30(33(38)39)19-34-32(37)29-9-5-8-28(35-29)27-7-4-6-22(2)31(27)41-21-23-10-11-25-20-36(15-12-24(25)18-23)26-13-16-40-17-14-26;1-38-28(31(40)41)17-36-30(38)27-7-3-6-26(37-27)24-4-2-5-25(32(33,34)35)29(24)43-19-20-8-9-22-18-39(13-10-21(22)16-20)23-11-14-42-15-12-23;1-17-7-8-25(39-16-21-13-19-9-10-35(3)15-20(19)12-18(21)2)22(11-17)24-5-4-6-26(34-24)36-27(29(30,31)32)23(14-33-36)28(37)38/h4-11,18-19,26H,3,12-17,20-21H2,1-2H3,(H,38,39);2-9,16-17,23H,10-15,18-19H2,1H3,(H,40,41);4-8,11-14H,9-10,15-16H2,1-3H3,(H,37,38).
What are the key properties of 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid?
1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid has a molecular weight of 1681.85 g/mol, XLogP of 17.57, 21 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(2,7-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid;3-ethyl-2-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 160619045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).