3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine

C14H9ClF6N4O2 — CID 157128252

IUPAC3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine
SMILESC[C@H](Oc1ncc(C2=CC=C3N=NC(C(F)(F)Cl)N3O2)cc1F)C(F)(F)F
InChIInChI=1S/C14H9ClF6N4O2/c1-6(14(19,20)21)26-11-8(16)4-7(5-22-11)9-2-3-10-23-24-12(13(15,17)18)25(10)27-9/h2-6,12H,1H3/t6-,12?/m0/s1
InChIKeyAITHSVBQRPFYLQ-RLWMBFFFSA-N
MW414.69 g/mol
LogP4.60
Rot. Bonds4

About 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine (PubChem CID 157128252) has the molecular formula C14H9ClF6N4O2 and a molecular weight of 414.69 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine
PubChem CID157128252
Molecular FormulaC14H9ClF6N4O2
Molecular Weight414.69 g/mol
Exact Mass414.03
IUPAC Name3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine
SMILESC[C@H](Oc1ncc(C2=CC=C3N=NC(C(F)(F)Cl)N3O2)cc1F)C(F)(F)F
InChIInChI=1S/C14H9ClF6N4O2/c1-6(14(19,20)21)26-11-8(16)4-7(5-22-11)9-2-3-10-23-24-12(13(15,17)18)25(10)27-9/h2-6,12H,1H3/t6-,12?/m0/s1
InChIKeyAITHSVBQRPFYLQ-RLWMBFFFSA-N
XLogP4.60
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine (CID 157128252) is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine is C[C@H](Oc1ncc(C2=CC=C3N=NC(C(F)(F)Cl)N3O2)cc1F)C(F)(F)F.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine?
The InChIKey is AITHSVBQRPFYLQ-RLWMBFFFSA-N. The full InChI is InChI=1S/C14H9ClF6N4O2/c1-6(14(19,20)21)26-11-8(16)4-7(5-22-11)9-2-3-10-23-24-12(13(15,17)18)25(10)27-9/h2-6,12H,1H3/t6-,12?/m0/s1.
What are the key properties of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine?
3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine has a molecular weight of 414.69 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3H-[1,2,4]triazolo[4,3-b]oxazine is sourced from PubChem (CID 157128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).