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

C16H10BrClF2N2O3 — CID 89228864

IUPACN-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H10BrClF2N2O3/c17-13-9(18)2-4-12(21-13)22-14(23)15(5-6-15)8-1-3-10-11(7-8)25-16(19,20)24-10/h1-4,7H,5-6H2,(H,21,22,23)
InChIKeyORIYWAONBCOWLJ-UHFFFAOYSA-N
MW431.62 g/mol
LogP4.49
Rot. Bonds3

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

N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 89228864) has the molecular formula C16H10BrClF2N2O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID89228864
Molecular FormulaC16H10BrClF2N2O3
Molecular Weight431.62 g/mol
Exact Mass429.95
IUPAC NameN-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H10BrClF2N2O3/c17-13-9(18)2-4-12(21-13)22-14(23)15(5-6-15)8-1-3-10-11(7-8)25-16(19,20)24-10/h1-4,7H,5-6H2,(H,21,22,23)
InChIKeyORIYWAONBCOWLJ-UHFFFAOYSA-N
XLogP4.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 54.49
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-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 89228864) is N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(Nc1ccc(Cl)c(Br)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is ORIYWAONBCOWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF2N2O3/c17-13-9(18)2-4-12(21-13)22-14(23)15(5-6-15)8-1-3-10-11(7-8)25-16(19,20)24-10/h1-4,7H,5-6H2,(H,21,22,23).
What are the key properties of N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 431.62 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-chloro-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 89228864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).