N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C17H13ClF2N2O3 — CID 87555366

IUPACN-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1cc(Cl)nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c1
InChIInChI=1S/C17H13ClF2N2O3/c1-9-6-13(18)21-14(7-9)22-15(23)16(4-5-16)10-2-3-11-12(8-10)25-17(19,20)24-11/h2-3,6-8H,4-5H2,1H3,(H,21,22,23)
InChIKeyXPSDGAIEURAGPR-UHFFFAOYSA-N
MW366.75 g/mol
LogP4.04
Rot. Bonds3

About N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 87555366) has the molecular formula C17H13ClF2N2O3 and a molecular weight of 366.75 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID87555366
Molecular FormulaC17H13ClF2N2O3
Molecular Weight366.75 g/mol
Exact Mass366.06
IUPAC NameN-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1cc(Cl)nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c1
InChIInChI=1S/C17H13ClF2N2O3/c1-9-6-13(18)21-14(7-9)22-15(23)16(4-5-16)10-2-3-11-12(8-10)25-17(19,20)24-11/h2-3,6-8H,4-5H2,1H3,(H,21,22,23)
InChIKeyXPSDGAIEURAGPR-UHFFFAOYSA-N
XLogP4.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 54.04
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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Related Compounds

N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165796
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-4-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 25118017
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 161410160
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-5-methyl-3-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 25118020
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159850278
6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine
CID 89228843
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
CID 59165949
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-5-hydroxybenzoic acid
CID 59166004
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[6-(dimethylamino)-3-pyridinyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
CID 59166152
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
N-[6-[4-(acetamidomethyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59165962

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 87555366) is N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1cc(Cl)nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c1.
What is the InChIKey of N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is XPSDGAIEURAGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O3/c1-9-6-13(18)21-14(7-9)22-15(23)16(4-5-16)10-2-3-11-12(8-10)25-17(19,20)24-11/h2-3,6-8H,4-5H2,1H3,(H,21,22,23).
What are the key properties of N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 366.75 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 87555366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).