5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid

C22H21F3N4O2S — CID 168889352

IUPAC5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc(C(=O)O)cs3)n1)CCN(C)C2
InChIInChI=1S/C22H21F3N4O2S/c1-3-12-6-14-10-29(2)5-4-13(14)7-17(12)27-21-26-9-16(22(23,24)25)19(28-21)18-8-15(11-32-18)20(30)31/h6-9,11H,3-5,10H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyGWQFQEVDBGKJBL-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.22
Rot. Bonds5

About 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid

5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid (PubChem CID 168889352) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
PubChem CID168889352
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc(C(=O)O)cs3)n1)CCN(C)C2
InChIInChI=1S/C22H21F3N4O2S/c1-3-12-6-14-10-29(2)5-4-13(14)7-17(12)27-21-26-9-16(22(23,24)25)19(28-21)18-8-15(11-32-18)20(30)31/h6-9,11H,3-5,10H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyGWQFQEVDBGKJBL-UHFFFAOYSA-N
XLogP5.22
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid (CID 168889352) is 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc(C(=O)O)cs3)n1)CCN(C)C2.
What is the InChIKey of 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid?
The InChIKey is GWQFQEVDBGKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-3-12-6-14-10-29(2)5-4-13(14)7-17(12)27-21-26-9-16(22(23,24)25)19(28-21)18-8-15(11-32-18)20(30)31/h6-9,11H,3-5,10H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid?
5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid has a molecular weight of 462.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 168889352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).