3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C21H12BrF2N3O4 — CID 19615967

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c2c(-c3ccc4c(c3)OCO4)noc2n1
InChIInChI=1S/C21H12BrF2N3O4/c1-9-4-12(20(28)26-19-13(22)6-11(23)7-14(19)24)17-18(27-31-21(17)25-9)10-2-3-15-16(5-10)30-8-29-15/h2-7H,8H2,1H3,(H,26,28)
InChIKeyKXOXURMOYGCORS-UHFFFAOYSA-N
MW488.24 g/mol
LogP5.22
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 19615967) has the molecular formula C21H12BrF2N3O4 and a molecular weight of 488.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID19615967
Molecular FormulaC21H12BrF2N3O4
Molecular Weight488.24 g/mol
Exact Mass487.00
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c2c(-c3ccc4c(c3)OCO4)noc2n1
InChIInChI=1S/C21H12BrF2N3O4/c1-9-4-12(20(28)26-19-13(22)6-11(23)7-14(19)24)17-18(27-31-21(17)25-9)10-2-3-15-16(5-10)30-8-29-15/h2-7H,8H2,1H3,(H,26,28)
InChIKeyKXOXURMOYGCORS-UHFFFAOYSA-N
XLogP5.22
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.24
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6-methyl-N-(2-morpholin-4-ylethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 19616140
N-(2-adamantyl)-3-(1,3-benzodioxol-5-yl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 19616252
[4-[3-(1,3-benzodioxol-5-yl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 19616073
3-(1,3-benzodioxol-5-yl)-N-benzyl-6-methyl-N-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 19616092
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44821674
N-(2,6-difluorophenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 52902662
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl-N-(2-bromo-4,6-difluorophenyl)propanamide
CID 5074730
3-bromo-N-(2-bromo-4,6-difluorophenyl)-4-methylbenzamide
CID 81471642
N-(5-bromo-4-fluoro-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 103274651
N-(6-amino-1,3-benzodioxol-5-yl)-6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119618472
N-(1,3-benzodioxol-5-yl)-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42475011
N-(2-bromo-4,6-difluorophenyl)-5-methyl-2-(methylamino)benzamide
CID 62510189

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 19615967) is 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2c(F)cc(F)cc2Br)c2c(-c3ccc4c(c3)OCO4)noc2n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is KXOXURMOYGCORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF2N3O4/c1-9-4-12(20(28)26-19-13(22)6-11(23)7-14(19)24)17-18(27-31-21(17)25-9)10-2-3-15-16(5-10)30-8-29-15/h2-7H,8H2,1H3,(H,26,28).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 488.24 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-bromo-4,6-difluorophenyl)-6-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 19615967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).