N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C17H13BrF2N2O4 — CID 59165869

IUPACN-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Br
InChIInChI=1S/C17H13BrF2N2O4/c1-24-11-4-5-13(21-14(11)18)22-15(23)16(6-7-16)9-2-3-10-12(8-9)26-17(19,20)25-10/h2-5,8H,6-7H2,1H3,(H,21,22,23)
InChIKeyIOYXYEPBEDKOLA-UHFFFAOYSA-N
MW427.20 g/mol
LogP3.84
Rot. Bonds4

About N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59165869) has the molecular formula C17H13BrF2N2O4 and a molecular weight of 427.20 g/mol. Its IUPAC name is N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59165869
Molecular FormulaC17H13BrF2N2O4
Molecular Weight427.20 g/mol
Exact Mass426.00
IUPAC NameN-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Br
InChIInChI=1S/C17H13BrF2N2O4/c1-24-11-4-5-13(21-14(11)18)22-15(23)16(6-7-16)9-2-3-10-12(8-9)26-17(19,20)25-10/h2-5,8H,6-7H2,1H3,(H,21,22,23)
InChIKeyIOYXYEPBEDKOLA-UHFFFAOYSA-N
XLogP3.84
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59165869) is N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Br.
What is the InChIKey of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is IOYXYEPBEDKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2O4/c1-24-11-4-5-13(21-14(11)18)22-15(23)16(6-7-16)9-2-3-10-12(8-9)26-17(19,20)25-10/h2-5,8H,6-7H2,1H3,(H,21,22,23).
What are the key properties of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 427.20 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59165869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).