(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C22H16F4N4O2 — CID 655084

IUPAC(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H16F4N4O2/c1-12-4-5-13-9-14(23)6-7-17(13)29(12)21(31)16-11-20-27-15(18-3-2-8-32-18)10-19(22(24,25)26)30(20)28-16/h2-3,6-12H,4-5H2,1H3
InChIKeyOOQHCHRXDFMUNN-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.13
Rot. Bonds2

About (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 655084) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID655084
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C22H16F4N4O2/c1-12-4-5-13-9-14(23)6-7-17(13)29(12)21(31)16-11-20-27-15(18-3-2-8-32-18)10-19(22(24,25)26)30(20)28-16/h2-3,6-12H,4-5H2,1H3
InChIKeyOOQHCHRXDFMUNN-UHFFFAOYSA-N
XLogP5.13
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 655084) is (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC1CCc2cc(F)ccc2N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1.
What is the InChIKey of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is OOQHCHRXDFMUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-12-4-5-13-9-14(23)6-7-17(13)29(12)21(31)16-11-20-27-15(18-3-2-8-32-18)10-19(22(24,25)26)30(20)28-16/h2-3,6-12H,4-5H2,1H3.
What are the key properties of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 444.39 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 655084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).