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

C16H11BrF2N2O3 — CID 59165834

IUPACN-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H11BrF2N2O3/c17-12-2-1-3-13(20-12)21-14(22)15(6-7-15)9-4-5-10-11(8-9)24-16(18,19)23-10/h1-5,8H,6-7H2,(H,20,21,22)
InChIKeyRUBSCDGTKXTBIN-UHFFFAOYSA-N
MW397.18 g/mol
LogP3.84
Rot. Bonds3

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

N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59165834) has the molecular formula C16H11BrF2N2O3 and a molecular weight of 397.18 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59165834
Molecular FormulaC16H11BrF2N2O3
Molecular Weight397.18 g/mol
Exact Mass395.99
IUPAC NameN-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H11BrF2N2O3/c17-12-2-1-3-13(20-12)21-14(22)15(6-7-15)9-4-5-10-11(8-9)24-16(18,19)23-10/h1-5,8H,6-7H2,(H,20,21,22)
InChIKeyRUBSCDGTKXTBIN-UHFFFAOYSA-N
XLogP3.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59165834) is N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(Nc1cccc(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is RUBSCDGTKXTBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2O3/c17-12-2-1-3-13(20-12)21-14(22)15(6-7-15)9-4-5-10-11(8-9)24-16(18,19)23-10/h1-5,8H,6-7H2,(H,20,21,22).
What are the key properties of N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 397.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59165834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).