3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine

C18H16F4N6O2 — CID 170680037

IUPAC3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(C3=NCCON3)c2n1)c1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C18H16F4N6O2/c1-10(12-8-11(19)2-3-14(12)30-18(20,21)22)25-15-4-6-28-17(26-15)13(9-24-28)16-23-5-7-29-27-16/h2-4,6,8-10H,5,7H2,1H3,(H,23,27)(H,25,26)/t10-/m1/s1
InChIKeyWHODNMAIHAPRJL-SNVBAGLBSA-N
MW424.36 g/mol
LogP3.22
Rot. Bonds5

About 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine

3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 170680037) has the molecular formula C18H16F4N6O2 and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID170680037
Molecular FormulaC18H16F4N6O2
Molecular Weight424.36 g/mol
Exact Mass424.13
IUPAC Name3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(C3=NCCON3)c2n1)c1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C18H16F4N6O2/c1-10(12-8-11(19)2-3-14(12)30-18(20,21)22)25-15-4-6-28-17(26-15)13(9-24-28)16-23-5-7-29-27-16/h2-4,6,8-10H,5,7H2,1H3,(H,23,27)(H,25,26)/t10-/m1/s1
InChIKeyWHODNMAIHAPRJL-SNVBAGLBSA-N
XLogP3.22
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine (CID 170680037) is 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine is C[C@@H](Nc1ccn2ncc(C3=NCCON3)c2n1)c1cc(F)ccc1OC(F)(F)F.
What is the InChIKey of 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is WHODNMAIHAPRJL-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16F4N6O2/c1-10(12-8-11(19)2-3-14(12)30-18(20,21)22)25-15-4-6-28-17(26-15)13(9-24-28)16-23-5-7-29-27-16/h2-4,6,8-10H,5,7H2,1H3,(H,23,27)(H,25,26)/t10-/m1/s1.
What are the key properties of 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine?
3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 424.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(1R)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 170680037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).