3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H19F3N4O2 — CID 2945523

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)N1CCc2ccccc2C1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)18-10-15(17-6-3-9-30-17)25-19-11-16(26-28(18)19)20(29)27-8-7-13-4-1-2-5-14(13)12-27/h1-6,9,11,15,18,25H,7-8,10,12H2
InChIKeyUUYYBFAJABHHEB-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.33
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 2945523) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID2945523
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)N1CCc2ccccc2C1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)18-10-15(17-6-3-9-30-17)25-19-11-16(26-28(18)19)20(29)27-8-7-13-4-1-2-5-14(13)12-27/h1-6,9,11,15,18,25H,7-8,10,12H2
InChIKeyUUYYBFAJABHHEB-UHFFFAOYSA-N
XLogP4.33
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 2945523) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is UUYYBFAJABHHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)18-10-15(17-6-3-9-30-17)25-19-11-16(26-28(18)19)20(29)27-8-7-13-4-1-2-5-14(13)12-27/h1-6,9,11,15,18,25H,7-8,10,12H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 416.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 2945523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).