7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C26H25F3N6O — CID 147934765

IUPAC7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)ccn1
InChIInChI=1S/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3
InChIKeyIKOSBIPAJNHXGY-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.56
Rot. Bonds5

About 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 147934765) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID147934765
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)ccn1
InChIInChI=1S/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3
InChIKeyIKOSBIPAJNHXGY-UHFFFAOYSA-N
XLogP4.56
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 147934765) is 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3-c3cn(C)nc3C(F)(F)F)C2=O)ccn1.
What is the InChIKey of 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IKOSBIPAJNHXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-16-10-18(4-6-30-16)13-35-8-5-20-21(23-15-33(3)32-24(23)26(27,28)29)11-19(12-22(20)25(35)36)14-34-9-7-31-17(34)2/h4,6-7,9-12,15H,5,8,13-14H2,1-3H3.
What are the key properties of 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 494.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylimidazol-1-yl)methyl]-2-[(2-methyl-4-pyridinyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 147934765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).