N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C21H22F2N6O3 — CID 134216835

IUPACN-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCNOOC1CN(Cc2c(F)cc(-c3cccn4nc(NC(=O)C5CC5)nc34)cc2F)C1
InChIInChI=1S/C21H22F2N6O3/c1-24-32-31-14-9-28(10-14)11-16-17(22)7-13(8-18(16)23)15-3-2-6-29-19(15)25-21(27-29)26-20(30)12-4-5-12/h2-3,6-8,12,14,24H,4-5,9-11H2,1H3,(H,26,27,30)
InChIKeyPWZFJKGKDYYJSZ-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.29
Rot. Bonds8

About N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 134216835) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID134216835
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC NameN-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESCNOOC1CN(Cc2c(F)cc(-c3cccn4nc(NC(=O)C5CC5)nc34)cc2F)C1
InChIInChI=1S/C21H22F2N6O3/c1-24-32-31-14-9-28(10-14)11-16-17(22)7-13(8-18(16)23)15-3-2-6-29-19(15)25-21(27-29)26-20(30)12-4-5-12/h2-3,6-8,12,14,24H,4-5,9-11H2,1H3,(H,26,27,30)
InChIKeyPWZFJKGKDYYJSZ-UHFFFAOYSA-N
XLogP2.29
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[8-(4-formylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 86656206
N-[8-(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 70929330
N-[8-(4-butan-2-yloxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 91546939
N-[8-[4-(propan-2-ylamino)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 91393803
N-[8-(2-benzyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 44624529
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-(2-phenoxyethyl)benzamide;ethane
CID 143929645
N-[8-[2-oxo-1-(pyridin-3-ylmethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 44624255
N-[8-[4-[[3-(cyclopropylamino)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-methylpropanamide
CID 138702511
ethane;N-[8-[(3Z,5E)-5-formylhepta-1,3,5-trien-2-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 143929581
N-(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
CID 170408736
[1-[[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]methyl]azetidin-3-yl] N,N-dimethylcarbamate
CID 90107074
8-(3,4-difluorophenyl)-N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 58397984

Frequently Asked Questions

What is the IUPAC name of N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 134216835) is N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is CNOOC1CN(Cc2c(F)cc(-c3cccn4nc(NC(=O)C5CC5)nc34)cc2F)C1.
What is the InChIKey of N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is PWZFJKGKDYYJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-24-32-31-14-9-28(10-14)11-16-17(22)7-13(8-18(16)23)15-3-2-6-29-19(15)25-21(27-29)26-20(30)12-4-5-12/h2-3,6-8,12,14,24H,4-5,9-11H2,1H3,(H,26,27,30).
What are the key properties of N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 444.44 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[3,5-difluoro-4-[[3-(methylaminoperoxy)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134216835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).