4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H28F3N5O2S — CID 145315123

IUPAC4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)CN(c2ncc(C(F)(F)F)cn2)CC3CC)nc1
InChIInChI=1S/C26H28F3N5O2S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)37-4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36)
InChIKeyGRZVYKSMMHELHN-UHFFFAOYSA-N
MW531.60 g/mol
LogP4.98
Rot. Bonds8

About 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 145315123) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID145315123
Molecular FormulaC26H28F3N5O2S
Molecular Weight531.60 g/mol
Exact Mass531.19
IUPAC Name4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)CN(c2ncc(C(F)(F)F)cn2)CC3CC)nc1
InChIInChI=1S/C26H28F3N5O2S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)37-4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36)
InChIKeyGRZVYKSMMHELHN-UHFFFAOYSA-N
XLogP4.98
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 145315123) is 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCSc1ccc(C(CO)NC(=O)c2ccc3c(c2)CN(c2ncc(C(F)(F)F)cn2)CC3CC)nc1.
What is the InChIKey of 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is GRZVYKSMMHELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-3-16-13-34(25-31-10-19(11-32-25)26(27,28)29)14-18-9-17(5-7-21(16)18)24(36)33-23(15-35)22-8-6-20(12-30-22)37-4-2/h5-12,16,23,35H,3-4,13-15H2,1-2H3,(H,33,36).
What are the key properties of 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-(5-ethylsulfanyl-2-pyridinyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 145315123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).