2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine

C12H12F3N5O2 — CID 170428256

IUPAC2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine
SMILESNc1cc(-c2noc(C(F)(F)F)n2)cnc1NCC1CCO1
InChIInChI=1S/C12H12F3N5O2/c13-12(14,15)11-19-9(20-22-11)6-3-8(16)10(17-4-6)18-5-7-1-2-21-7/h3-4,7H,1-2,5,16H2,(H,17,18)
InChIKeyVNFMEZAVYPMPAI-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.93
Rot. Bonds4

About 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine

2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine (PubChem CID 170428256) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine
PubChem CID170428256
Molecular FormulaC12H12F3N5O2
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine
SMILESNc1cc(-c2noc(C(F)(F)F)n2)cnc1NCC1CCO1
InChIInChI=1S/C12H12F3N5O2/c13-12(14,15)11-19-9(20-22-11)6-3-8(16)10(17-4-6)18-5-7-1-2-21-7/h3-4,7H,1-2,5,16H2,(H,17,18)
InChIKeyVNFMEZAVYPMPAI-UHFFFAOYSA-N
XLogP1.93
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine?
The IUPAC name of 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine (CID 170428256) is 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine.
What is the SMILES notation for 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine?
The canonical SMILES for 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine is Nc1cc(-c2noc(C(F)(F)F)n2)cnc1NCC1CCO1.
What is the InChIKey of 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine?
The InChIKey is VNFMEZAVYPMPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c13-12(14,15)11-19-9(20-22-11)6-3-8(16)10(17-4-6)18-5-7-1-2-21-7/h3-4,7H,1-2,5,16H2,(H,17,18).
What are the key properties of 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine?
2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine has a molecular weight of 315.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridine-2,3-diamine is sourced from PubChem (CID 170428256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).