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

C81H68BClF12N6O14 — CID 157428729

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-[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

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 (PubChem CID 157428729) has the molecular formula C81H68BClF12N6O14 and a molecular weight of 1623.70 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-[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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157428729
• Molecular Formula: C81H68BClF12N6O14
• Molecular Weight: 1623.70 g/mol
• Exact Mass: 1622.44
• IUPAC Name: 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
• SMILES: CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)C(F)(F)F)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(O)C(F)(F)F)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl
• InChI: InChI=1S/C25H19F5N2O4.C25H17F5N2O4.C17H13ClF2N2O3.C14H19BO3/c2*1-13-2-9-19(31-20(13)14-3-5-15(6-4-14)21(33)24(26,27)28)32-22(34)23(10-11-23)16-7-8-17-18(12-16)36-25(29,30)35-17;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;1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h2-9,12,21,33H,10-11H2,1H3,(H,31,32,34);2-9,12H,10-11H2,1H3,(H,31,32,34);2-5,8H,6-7H2,1H3,(H,21,22,23);6-9H,1-5H3
• InChIKey: BQGUJRSHPGGGBD-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 254.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.70
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-[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?

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-[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) 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-[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.

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-[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?

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-[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 is CC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)C(F)(F)F)cc1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(O)C(F)(F)F)cc1.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-[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?

The InChIKey is BQGUJRSHPGGGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N2O4.C25H17F5N2O4.C17H13ClF2N2O3.C14H19BO3/c2*1-13-2-9-19(31-20(13)14-3-5-15(6-4-14)21(33)24(26,27)28)32-22(34)23(10-11-23)16-7-8-17-18(12-16)36-25(29,30)35-17;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;1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h2-9,12,21,33H,10-11H2,1H3,(H,31,32,34);2-9,12H,10-11H2,1H3,(H,31,32,34);2-5,8H,6-7H2,1H3,(H,21,22,23);6-9H,1-5H3.

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-[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?

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 has a molecular weight of 1623.70 g/mol, XLogP of 17.66, 15 rotatable bonds, 4 hydrogen bond donors, and 17 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-[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 is sourced from PubChem (CID 157428729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).