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

C18H17F3N6O2 — CID 170680053

IUPACN-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(C3=NCCON3)c2n1)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C18H17F3N6O2/c1-10(12-8-11(19)2-3-14(12)29-18(20)21)24-15-4-6-27-17(25-15)13(9-23-27)16-22-5-7-28-26-16/h2-4,6,8-10,18H,5,7H2,1H3,(H,22,26)(H,24,25)/t10-/m1/s1
InChIKeyVXJREHCQWNLIIH-SNVBAGLBSA-N
MW406.37 g/mol
LogP2.92
Rot. Bonds6

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

N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 170680053) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID170680053
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC[C@@H](Nc1ccn2ncc(C3=NCCON3)c2n1)c1cc(F)ccc1OC(F)F
InChIInChI=1S/C18H17F3N6O2/c1-10(12-8-11(19)2-3-14(12)29-18(20)21)24-15-4-6-27-17(25-15)13(9-23-27)16-22-5-7-28-26-16/h2-4,6,8-10,18H,5,7H2,1H3,(H,22,26)(H,24,25)/t10-/m1/s1
InChIKeyVXJREHCQWNLIIH-SNVBAGLBSA-N
XLogP2.92
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 170680053) is N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is C[C@@H](Nc1ccn2ncc(C3=NCCON3)c2n1)c1cc(F)ccc1OC(F)F.
What is the InChIKey of N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is VXJREHCQWNLIIH-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-10(12-8-11(19)2-3-14(12)29-18(20)21)24-15-4-6-27-17(25-15)13(9-23-27)16-22-5-7-28-26-16/h2-4,6,8-10,18H,5,7H2,1H3,(H,22,26)(H,24,25)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 406.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 170680053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).