ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C34H32F3N5O3S — CID 118190815

IUPACethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(Cc3nc(C)cs3)C4)n2)c1C(F)(F)F
InChIInChI=1S/C34H32F3N5O3S/c1-4-44-33(43)27-16-38-42(32(27)34(35,36)37)30-7-5-6-28(40-30)26-14-21(2)8-11-29(26)45-19-23-9-10-25-17-41(13-12-24(25)15-23)18-31-39-22(3)20-46-31/h5-11,14-16,20H,4,12-13,17-19H2,1-3H3
InChIKeyILSJPTHJCQEGHW-UHFFFAOYSA-N
MW647.72 g/mol
LogP7.34
Rot. Bonds9

About ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 118190815) has the molecular formula C34H32F3N5O3S and a molecular weight of 647.72 g/mol. Its IUPAC name is ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID118190815
Molecular FormulaC34H32F3N5O3S
Molecular Weight647.72 g/mol
Exact Mass647.22
IUPAC Nameethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(Cc3nc(C)cs3)C4)n2)c1C(F)(F)F
InChIInChI=1S/C34H32F3N5O3S/c1-4-44-33(43)27-16-38-42(32(27)34(35,36)37)30-7-5-6-28(40-30)26-14-21(2)8-11-29(26)45-19-23-9-10-25-17-41(13-12-24(25)15-23)18-31-39-22(3)20-46-31/h5-11,14-16,20H,4,12-13,17-19H2,1-3H3
InChIKeyILSJPTHJCQEGHW-UHFFFAOYSA-N
XLogP7.34
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 118190815) is ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cc(C)ccc3OCc3ccc4c(c3)CCN(Cc3nc(C)cs3)C4)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ILSJPTHJCQEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O3S/c1-4-44-33(43)27-16-38-42(32(27)34(35,36)37)30-7-5-6-28(40-30)26-14-21(2)8-11-29(26)45-19-23-9-10-25-17-41(13-12-24(25)15-23)18-31-39-22(3)20-46-31/h5-11,14-16,20H,4,12-13,17-19H2,1-3H3.
What are the key properties of ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 647.72 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[5-methyl-2-[[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 118190815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).