3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

C14H9BrF5N5O — CID 153370780

IUPAC3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC[C@@H](Oc1ccc(-c2cn3c(C(F)(F)Br)nnc3cn2)cn1)C(F)(F)F
InChIInChI=1S/C14H9BrF5N5O/c1-7(14(18,19)20)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)13(15,16)17/h2-7H,1H3/t7-/m1/s1
InChIKeyLBGBRMZVOKBDDI-SSDOTTSWSA-N
MW438.15 g/mol
LogP3.96
Rot. Bonds4

About 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 153370780) has the molecular formula C14H9BrF5N5O and a molecular weight of 438.15 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID153370780
Molecular FormulaC14H9BrF5N5O
Molecular Weight438.15 g/mol
Exact Mass436.99
IUPAC Name3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC[C@@H](Oc1ccc(-c2cn3c(C(F)(F)Br)nnc3cn2)cn1)C(F)(F)F
InChIInChI=1S/C14H9BrF5N5O/c1-7(14(18,19)20)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)13(15,16)17/h2-7H,1H3/t7-/m1/s1
InChIKeyLBGBRMZVOKBDDI-SSDOTTSWSA-N
XLogP3.96
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.15
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 153370780) is 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is C[C@@H](Oc1ccc(-c2cn3c(C(F)(F)Br)nnc3cn2)cn1)C(F)(F)F.
What is the InChIKey of 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is LBGBRMZVOKBDDI-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H9BrF5N5O/c1-7(14(18,19)20)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)13(15,16)17/h2-7H,1H3/t7-/m1/s1.
What are the key properties of 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?
3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 438.15 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 153370780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).