2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide

C14H7F2N5O5 — CID 178008846

IUPAC2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccn2ncnc2c1)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C14H7F2N5O5/c15-14(16)25-10-4-8(9(21(23)24)5-11(10)26-14)13(22)19-7-1-2-20-12(3-7)17-6-18-20/h1-6H,(H,19,22)
InChIKeyFPNXPNDEXUYQTC-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.21
Rot. Bonds3

About 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide

2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 178008846) has the molecular formula C14H7F2N5O5 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID178008846
Molecular FormulaC14H7F2N5O5
Molecular Weight363.24 g/mol
Exact Mass363.04
IUPAC Name2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccn2ncnc2c1)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2
InChIInChI=1S/C14H7F2N5O5/c15-14(16)25-10-4-8(9(21(23)24)5-11(10)26-14)13(22)19-7-1-2-20-12(3-7)17-6-18-20/h1-6H,(H,19,22)
InChIKeyFPNXPNDEXUYQTC-UHFFFAOYSA-N
XLogP2.21
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-N-(5-fluoro-2-pyridinyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008845
N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008811
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
5-methoxy-2-nitro-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)benzamide
CID 59848994
N-(3-chlorophenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344512
5-amino-4-fluoro-N-(2-methyl-4-pyridinyl)-2-nitrobenzamide
CID 79233095
N-(4-bromo-3-methylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344705
2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 162216483
6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 168943128
1-(1-oxo-2H-isoquinolin-5-yl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240464
2-chloro-N-(3-fluoro-4-nitrophenyl)furan-3-carboxamide
CID 106687096

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide (CID 178008846) is 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccn2ncnc2c1)c1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is FPNXPNDEXUYQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2N5O5/c15-14(16)25-10-4-8(9(21(23)24)5-11(10)26-14)13(22)19-7-1-2-20-12(3-7)17-6-18-20/h1-6H,(H,19,22).
What are the key properties of 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 363.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-nitro-N-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 178008846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).