3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide

C21H18F3N5O3S — CID 58440922

IUPAC3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5sc(C(F)(F)F)cc5O)cc43)ccc2C1=O
InChIInChI=1S/C21H18F3N5O3S/c1-27-5-4-11-8-12(2-3-13(11)20(27)32)28-6-7-29-17(28)10-16(26-29)25-19(31)18-14(30)9-15(33-18)21(22,23)24/h2-3,8-10,30H,4-7H2,1H3,(H,25,26,31)
InChIKeyHOZLWDITOUPSME-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.70
Rot. Bonds3

About 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide

3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 58440922) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID58440922
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
SMILESCN1CCc2cc(N3CCn4nc(NC(=O)c5sc(C(F)(F)F)cc5O)cc43)ccc2C1=O
InChIInChI=1S/C21H18F3N5O3S/c1-27-5-4-11-8-12(2-3-13(11)20(27)32)28-6-7-29-17(28)10-16(26-29)25-19(31)18-14(30)9-15(33-18)21(22,23)24/h2-3,8-10,30H,4-7H2,1H3,(H,25,26,31)
InChIKeyHOZLWDITOUPSME-UHFFFAOYSA-N
XLogP3.70
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide (CID 58440922) is 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide is CN1CCc2cc(N3CCn4nc(NC(=O)c5sc(C(F)(F)F)cc5O)cc43)ccc2C1=O.
What is the InChIKey of 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is HOZLWDITOUPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-27-5-4-11-8-12(2-3-13(11)20(27)32)28-6-7-29-17(28)10-16(26-29)25-19(31)18-14(30)9-15(33-18)21(22,23)24/h2-3,8-10,30H,4-7H2,1H3,(H,25,26,31).
What are the key properties of 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide?
3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]-5-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 58440922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).