N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide

C20H14F2N2O5 — CID 123737988

IUPACN-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OC(O)(O)O2
InChIInChI=1S/C20H14F2N2O5/c1-10-7-15-16(29-20(26,27)28-15)8-12(10)11-5-6-17(23-9-11)24-19(25)18-13(21)3-2-4-14(18)22/h2-9,26-27H,1H3,(H,23,24,25)
InChIKeyOZJKABGVXSPOHJ-UHFFFAOYSA-N
MW400.34 g/mol
LogP2.95
Rot. Bonds3

About N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide

N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 123737988) has the molecular formula C20H14F2N2O5 and a molecular weight of 400.34 g/mol. Its IUPAC name is N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID123737988
Molecular FormulaC20H14F2N2O5
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC NameN-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OC(O)(O)O2
InChIInChI=1S/C20H14F2N2O5/c1-10-7-15-16(29-20(26,27)28-15)8-12(10)11-5-6-17(23-9-11)24-19(25)18-13(21)3-2-4-14(18)22/h2-9,26-27H,1H3,(H,23,24,25)
InChIKeyOZJKABGVXSPOHJ-UHFFFAOYSA-N
XLogP2.95
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[5-(7-methyl-4-oxo-2,3-dihydrochromen-6-yl)-2-pyridinyl]benzamide
CID 58486710
2,6-difluorobenzoyl chloride;2,6-difluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide;5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 162011863
2,6-difluoro-N-[5-(6-methylpyrazolo[1,5-a]pyridin-5-yl)-2-pyridinyl]benzamide
CID 58487449
2,6-difluoro-N-[5-(5-methyl-1H-indazol-6-yl)-2-pyridinyl]benzamide
CID 58487264
methyl 3-[6-[(2,6-difluorobenzoyl)amino]-3-pyridinyl]-4-methylbenzoate
CID 24775151
3-fluoro-N-[5-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]pyridine-4-carboxamide
CID 58487162
2-fluoro-N-[5-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]benzamide
CID 58487360
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,4-dimethyl-3H-pyrrole-5-carboxamide
CID 90394551
N-[5-(3,5-dimethyl-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-fluorobenzamide
CID 58486870
2-fluoro-6-methyl-N-[5-[2-methyl-5-(1,2-oxazol-5-yl)thiophen-3-yl]-2-pyridinyl]benzamide
CID 24876400
N-[5-[5-(dimethylamino)-2,4-dimethylphenyl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 123961804
2-chloro-N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)pyrazin-2-yl]benzamide;N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)pyrazin-2-yl]-2,6-difluorobenzamide;N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)pyrazin-2-yl]-2-fluorobenzamide;N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-2-pyridinyl]-2,6-difluorobenzamide;N-[5-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)-2-pyridinyl]-2-fluorobenzamide;2,6-difluoro-N-[5-(5-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridinyl]benzamide
CID 160640447

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide (CID 123737988) is N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OC(O)(O)O2.
What is the InChIKey of N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is OZJKABGVXSPOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O5/c1-10-7-15-16(29-20(26,27)28-15)8-12(10)11-5-6-17(23-9-11)24-19(25)18-13(21)3-2-4-14(18)22/h2-9,26-27H,1H3,(H,23,24,25).
What are the key properties of N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 400.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dihydroxy-6-methyl-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 123737988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).