2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C24H24F4N4O2 — CID 4916073

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H24F4N4O2/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)32-22(29-18)13-19(30-32)23(33)34-14-16-4-3-11-31-10-2-1-5-20(16)31/h6-9,12-13,16,20H,1-5,10-11,14H2
InChIKeyZHKOJPHSOWHHAZ-UHFFFAOYSA-N
MW476.47 g/mol
LogP4.98
Rot. Bonds4

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 4916073) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID4916073
Molecular FormulaC24H24F4N4O2
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESO=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C24H24F4N4O2/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)32-22(29-18)13-19(30-32)23(33)34-14-16-4-3-11-31-10-2-1-5-20(16)31/h6-9,12-13,16,20H,1-5,10-11,14H2
InChIKeyZHKOJPHSOWHHAZ-UHFFFAOYSA-N
XLogP4.98
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 4916073) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZHKOJPHSOWHHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c25-17-8-6-15(7-9-17)18-12-21(24(26,27)28)32-22(29-18)13-19(30-32)23(33)34-14-16-4-3-11-31-10-2-1-5-20(16)31/h6-9,12-13,16,20H,1-5,10-11,14H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 4916073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).