ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate

C25H22F3N5O2S — CID 172896051

IUPACethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCc2ccc(-c3ccc(C(F)(F)F)c4[nH]ncc34)cc2C1
InChIInChI=1S/C25H22F3N5O2S/c1-3-35-23(34)19-11-29-24(36-2)31-22(19)33-9-8-14-4-5-15(10-16(14)13-33)17-6-7-20(25(26,27)28)21-18(17)12-30-32-21/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,30,32)
InChIKeyAROWGTSSHSJODR-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.50
Rot. Bonds5

About ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate

ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate (PubChem CID 172896051) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
PubChem CID172896051
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Nameethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCc2ccc(-c3ccc(C(F)(F)F)c4[nH]ncc34)cc2C1
InChIInChI=1S/C25H22F3N5O2S/c1-3-35-23(34)19-11-29-24(36-2)31-22(19)33-9-8-14-4-5-15(10-16(14)13-33)17-6-7-20(25(26,27)28)21-18(17)12-30-32-21/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,30,32)
InChIKeyAROWGTSSHSJODR-UHFFFAOYSA-N
XLogP5.50
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate with MolForge

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Related Compounds

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CID 108771561
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
ethyl 4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108773540
ethyl 4-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 56720961
ethyl 4-amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylate
CID 6472680
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CID 71224238
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CID 1191908
ethyl 4-(6-chloro-8-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-methylsulfanylpyrimidine-5-carboxylate
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ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 4-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 67162743
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate (CID 172896051) is ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1CCc2ccc(-c3ccc(C(F)(F)F)c4[nH]ncc34)cc2C1.
What is the InChIKey of ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
The InChIKey is AROWGTSSHSJODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c1-3-35-23(34)19-11-29-24(36-2)31-22(19)33-9-8-14-4-5-15(10-16(14)13-33)17-6-7-20(25(26,27)28)21-18(17)12-30-32-21/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate?
ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate has a molecular weight of 513.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanyl-4-[7-[7-(trifluoromethyl)-1H-indazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 172896051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).