5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one

C25H21F3N4O2 — CID 175792419

IUPAC5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one
SMILESCCn1cc(-c2cccc3c2CCN(c2cccc4ncc(OC)cc24)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C25H21F3N4O2/c1-3-31-14-20(23(30-31)25(26,27)28)16-6-4-7-18-17(16)10-11-32(24(18)33)22-9-5-8-21-19(22)12-15(34-2)13-29-21/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeySUUBUSVMGNHKJC-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.35
Rot. Bonds4

About 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one

5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 175792419) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID175792419
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one
SMILESCCn1cc(-c2cccc3c2CCN(c2cccc4ncc(OC)cc24)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C25H21F3N4O2/c1-3-31-14-20(23(30-31)25(26,27)28)16-6-4-7-18-17(16)10-11-32(24(18)33)22-9-5-8-21-19(22)12-15(34-2)13-29-21/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeySUUBUSVMGNHKJC-UHFFFAOYSA-N
XLogP5.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44191040
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 90298426
(2-Methyl-5-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211807
(2-Methyl-5-quinolin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211956
[5-(8-Fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212185
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 77107594
(4,4-Difluoro-3-isoquinolin-3-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 77107596
(4,4-Difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 90286209
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 90298269
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indazol-4-yl)methanone
CID 90298326

Frequently Asked Questions

What is the IUPAC name of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one (CID 175792419) is 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one is CCn1cc(-c2cccc3c2CCN(c2cccc4ncc(OC)cc24)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SUUBUSVMGNHKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c1-3-31-14-20(23(30-31)25(26,27)28)16-6-4-7-18-17(16)10-11-32(24(18)33)22-9-5-8-21-19(22)12-15(34-2)13-29-21/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one?
5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 466.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3-methoxyquinolin-5-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175792419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).