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-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid

C46H40BClF4N6O10 — CID 158564561

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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)n(C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.Cn1cc(B(O)O)ccc1=O
InChIInChI=1S/C23H19F2N3O4.C17H13ClF2N2O3.C6H8BNO3/c1-13-3-7-18(26-20(13)14-4-8-19(29)28(2)12-14)27-21(30)22(9-10-22)15-5-6-16-17(11-15)32-23(24,25)31-16;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;1-8-4-5(7(10)11)2-3-6(8)9/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,30);2-5,8H,6-7H2,1H3,(H,21,22,23);2-4,10-11H,1H3
InChIKeyHRHQSJXFZHBWGP-UHFFFAOYSA-N
MW959.11 g/mol
LogP5.85
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid

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-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid (PubChem CID 158564561) has the molecular formula C46H40BClF4N6O10 and a molecular weight of 959.11 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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid.

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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid
PubChem CID158564561
Molecular FormulaC46H40BClF4N6O10
Molecular Weight959.11 g/mol
Exact Mass958.25
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)n(C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.Cn1cc(B(O)O)ccc1=O
InChIInChI=1S/C23H19F2N3O4.C17H13ClF2N2O3.C6H8BNO3/c1-13-3-7-18(26-20(13)14-4-8-19(29)28(2)12-14)27-21(30)22(9-10-22)15-5-6-16-17(11-15)32-23(24,25)31-16;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;1-8-4-5(7(10)11)2-3-6(8)9/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,30);2-5,8H,6-7H2,1H3,(H,21,22,23);2-4,10-11H,1H3
InChIKeyHRHQSJXFZHBWGP-UHFFFAOYSA-N
XLogP5.85
TPSA205.36 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.11
LogP ≤ 55.85
H-Bond Donors ≤ 54
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid with MolForge

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Related Compounds

N-(4-aminobutyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624796
N-(6-aminohexyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624799
Tert-butyl (4-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)butyl)carbamate
CID 162624800
Tert-butyl (6-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)hexyl)carbamate
CID 162624816
N-(5-aminopentyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624818
N-(3-aminopropyl)-3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamide
CID 162624839
Tert-butyl (5-(3-(6-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropane-1-carboxamido)-3-methylpyridin-2-yl)benzamido)pentyl)carbamate
CID 162624851
N-[6-(5-acetamido-6-oxo-1H-pyridin-3-yl)-5-methylpyridin-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 25118018
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(5-methyl-6-oxo-1H-pyridin-3-yl)pyridin-2-yl]cyclopropane-1-carboxamide
CID 25118019
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-n-(5-methyl-6-(6-oxo-1,6-dihydropyridin-3-yl)pyridin-2-yl)cyclopropanecarboxamide
CID 25118366
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(4-(4-methylpiperazine-1-carbonyl)phenyl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 57733022
1-(2,2-difluorobenzo-[d][1,3]dioxol-5-yl)-N-(1-(6-oxo-1,6-dihydropyridin-3-yl)isoquinolin-3-yl)cyclopropane-carboxamide
CID 57733024

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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid?
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid (CID 158564561) 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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid.
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid?
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)n(C)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.Cn1cc(B(O)O)ccc1=O.
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid?
The InChIKey is HRHQSJXFZHBWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4.C17H13ClF2N2O3.C6H8BNO3/c1-13-3-7-18(26-20(13)14-4-8-19(29)28(2)12-14)27-21(30)22(9-10-22)15-5-6-16-17(11-15)32-23(24,25)31-16;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;1-8-4-5(7(10)11)2-3-6(8)9/h3-8,11-12H,9-10H2,1-2H3,(H,26,27,30);2-5,8H,6-7H2,1H3,(H,21,22,23);2-4,10-11H,1H3.
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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid?
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-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid has a molecular weight of 959.11 g/mol, XLogP of 5.85, 8 rotatable bonds, 4 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-(1-methyl-6-oxo-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide;(1-methyl-6-oxo-3-pyridinyl)boronic acid is sourced from PubChem (CID 158564561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).