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

C22H20F4N4O2 — CID 135652132

IUPAC(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIInChI=1S/C22H20F4N4O2/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/h2-3,6-9,11-12,15,19,27H,4-5,10H2,1H3
InChIKeyXYAHVIMQWBBBKK-UHFFFAOYSA-N
MW448.42 g/mol
LogP5.26
Rot. Bonds2

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

(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 135652132) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID135652132
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESCC1CCc2cc(F)ccc2N1C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIInChI=1S/C22H20F4N4O2/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/h2-3,6-9,11-12,15,19,27H,4-5,10H2,1H3
InChIKeyXYAHVIMQWBBBKK-UHFFFAOYSA-N
XLogP5.26
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 135652132) is (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-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 (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC1CCc2cc(F)ccc2N1C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2.
What is the InChIKey of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is XYAHVIMQWBBBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2/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/h2-3,6-9,11-12,15,19,27H,4-5,10H2,1H3.
What are the key properties of (6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?
(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 448.42 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 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)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 135652132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).