N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide

C21H14BrFN2O5 — CID 58487203

IUPACN-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide
SMILESCC1(F)Oc2cccc(C(=O)Nc3ccc(-c4cc5c(cc4Br)OCO5)cn3)c2O1
InChIInChI=1S/C21H14BrFN2O5/c1-21(23)29-15-4-2-3-12(19(15)30-21)20(26)25-18-6-5-11(9-24-18)13-7-16-17(8-14(13)22)28-10-27-16/h2-9H,10H2,1H3,(H,24,25,26)
InChIKeyILBIYKOPFBHLCT-UHFFFAOYSA-N
MW473.25 g/mol
LogP4.91
Rot. Bonds3

About N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide

N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide (PubChem CID 58487203) has the molecular formula C21H14BrFN2O5 and a molecular weight of 473.25 g/mol. Its IUPAC name is N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide
PubChem CID58487203
Molecular FormulaC21H14BrFN2O5
Molecular Weight473.25 g/mol
Exact Mass472.01
IUPAC NameN-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide
SMILESCC1(F)Oc2cccc(C(=O)Nc3ccc(-c4cc5c(cc4Br)OCO5)cn3)c2O1
InChIInChI=1S/C21H14BrFN2O5/c1-21(23)29-15-4-2-3-12(19(15)30-21)20(26)25-18-6-5-11(9-24-18)13-7-16-17(8-14(13)22)28-10-27-16/h2-9H,10H2,1H3,(H,24,25,26)
InChIKeyILBIYKOPFBHLCT-UHFFFAOYSA-N
XLogP4.91
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.25
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide (CID 58487203) is N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide is CC1(F)Oc2cccc(C(=O)Nc3ccc(-c4cc5c(cc4Br)OCO5)cn3)c2O1.
What is the InChIKey of N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide?
The InChIKey is ILBIYKOPFBHLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O5/c1-21(23)29-15-4-2-3-12(19(15)30-21)20(26)25-18-6-5-11(9-24-18)13-7-16-17(8-14(13)22)28-10-27-16/h2-9H,10H2,1H3,(H,24,25,26).
What are the key properties of N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide?
N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide has a molecular weight of 473.25 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-bromo-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-fluoro-2-methyl-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 58487203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).