N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one

C56H48BClF4N4O12 — CID 158278400

IUPACN-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one
SMILESCC1(C)OB(c2ccc3c(c2)C(=O)OC3)OC1(C)C.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl
InChIInChI=1S/C25H18F2N2O5.C17H13ClF2N2O3.C14H17BO4/c1-13-2-7-20(28-21(13)14-3-4-15-12-32-22(30)17(15)10-14)29-23(31)24(8-9-24)16-5-6-18-19(11-16)34-25(26,27)33-18;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-17-12(16)11(9)7-10/h2-7,10-11H,8-9,12H2,1H3,(H,28,29,31);2-5,8H,6-7H2,1H3,(H,21,22,23);5-7H,8H2,1-4H3
InChIKeyGJXCBZHMBMFETM-UHFFFAOYSA-N
MW1091.27 g/mol
LogP10.41
Rot. Bonds8

About N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one

N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one (PubChem CID 158278400) has the molecular formula C56H48BClF4N4O12 and a molecular weight of 1091.27 g/mol. Its IUPAC name is N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound NameN-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one
PubChem CID158278400
Molecular FormulaC56H48BClF4N4O12
Molecular Weight1091.27 g/mol
Exact Mass1090.30
IUPAC NameN-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one
SMILESCC1(C)OB(c2ccc3c(c2)C(=O)OC3)OC1(C)C.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl
InChIInChI=1S/C25H18F2N2O5.C17H13ClF2N2O3.C14H17BO4/c1-13-2-7-20(28-21(13)14-3-4-15-12-32-22(30)17(15)10-14)29-23(31)24(8-9-24)16-5-6-18-19(11-16)34-25(26,27)33-18;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-17-12(16)11(9)7-10/h2-7,10-11H,8-9,12H2,1H3,(H,28,29,31);2-5,8H,6-7H2,1H3,(H,21,22,23);5-7H,8H2,1-4H3
InChIKeyGJXCBZHMBMFETM-UHFFFAOYSA-N
XLogP10.41
TPSA191.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.27
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one with MolForge

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Related Compounds

Tert-butyl 3-(3-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)isoquinolin-1-yl)benzoate
CID 57733033
Methyl 3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-3-methylpyridin-2-yl)-2,4-dimethylbenzoate
CID 59165800
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(5-methyl-6-(3-oxo-1,3-dihydroisobenzofuran-5-yl)pyridin-2-yl)cyclopropanecarboxamide
CID 59166113
Propyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate
CID 89742434
3-[[2-(3-Carboxy-5-fluorophenyl)-6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]pyridin-3-yl]methyl]-5-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methylpyridin-2-yl]-4-fluorobenzoic acid
CID 123810418
3-[6-[[2-(2,2-Difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-4-fluorobenzoic acid;3-[6-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-pyridinyl]-5-fluorobenzoic acid;ethane
CID 144746879
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
CID 157126937
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;1-(1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-2-fluorobenzoic acid
CID 157184589
N-(6-chloro-4,5-dimethyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(6-methoxy-2-methyl-3-pyridinyl)-4,5-dimethyl-2-pyridinyl]cyclopropane-1-carboxamide;6-methoxy-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157218311
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[4-(2,2,2-trifluoroacetyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 157428729
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1,2-dihydroisoindol-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
CID 157566778
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-ethyl-2-pyridinyl]benzoic acid;4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-methylbenzoic acid;N-[6-(4-ethylphenyl)-5-methyl-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[5-methyl-6-(2-methylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 157598470

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one?
The IUPAC name of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one (CID 158278400) is N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one is CC1(C)OB(c2ccc3c(c2)C(=O)OC3)OC1(C)C.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.
What is the InChIKey of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one?
The InChIKey is GJXCBZHMBMFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O5.C17H13ClF2N2O3.C14H17BO4/c1-13-2-7-20(28-21(13)14-3-4-15-12-32-22(30)17(15)10-14)29-23(31)24(8-9-24)16-5-6-18-19(11-16)34-25(26,27)33-18;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-17-12(16)11(9)7-10/h2-7,10-11H,8-9,12H2,1H3,(H,28,29,31);2-5,8H,6-7H2,1H3,(H,21,22,23);5-7H,8H2,1-4H3.
What are the key properties of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one?
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one has a molecular weight of 1091.27 g/mol, XLogP of 10.41, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 158278400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).