N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C80H72BBrF6N6O20 — CID 157070764

About N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 157070764) has the molecular formula C80H72BBrF6N6O20 and a molecular weight of 1642.18 g/mol. Its IUPAC name is N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
• PubChem CID: 157070764
• Molecular Formula: C80H72BBrF6N6O20
• Molecular Weight: 1642.18 g/mol
• Exact Mass: 1640.40
• IUPAC Name: N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(B(O)O)cc1.COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1.COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)cc1.COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Br
• InChI: InChI=1S/C28H26F2N2O6.C24H18F2N2O6.C17H13BrF2N2O4.C11H15BO4/c1-26(2,3)38-24(33)17-7-5-16(6-8-17)23-20(35-4)11-12-22(31-23)32-25(34)27(13-14-27)18-9-10-19-21(15-18)37-28(29,30)36-19;1-32-17-8-9-19(27-20(17)13-2-4-14(5-3-13)21(29)30)28-22(31)23(10-11-23)15-6-7-16-18(12-15)34-24(25,26)33-16;1-24-11-4-5-13(21-14(11)18)22-15(23)16(6-7-16)9-2-3-10-12(8-9)26-17(19,20)25-10;1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h5-12,15H,13-14H2,1-4H3,(H,31,32,34);2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31);2-5,8H,6-7H2,1H3,(H,21,22,23);4-7,14-15H,1-3H3
• InChIKey: ACKDAUWZLCKISS-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 339.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.18
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The IUPAC name of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 157070764) is N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

What is the SMILES notation for N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The canonical SMILES for N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is CC(C)(C)OC(=O)c1ccc(B(O)O)cc1.COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)O)cc1.COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)cc1.COc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Br.

What is the InChIKey of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The InChIKey is ACKDAUWZLCKISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O6.C24H18F2N2O6.C17H13BrF2N2O4.C11H15BO4/c1-26(2,3)38-24(33)17-7-5-16(6-8-17)23-20(35-4)11-12-22(31-23)32-25(34)27(13-14-27)18-9-10-19-21(15-18)37-28(29,30)36-19;1-32-17-8-9-19(27-20(17)13-2-4-14(5-3-13)21(29)30)28-22(31)23(10-11-23)15-6-7-16-18(12-15)34-24(25,26)33-16;1-24-11-4-5-13(21-14(11)18)22-15(23)16(6-7-16)9-2-3-10-12(8-9)26-17(19,20)25-10;1-11(2,3)16-10(13)8-4-6-9(7-5-8)12(14)15/h5-12,15H,13-14H2,1-4H3,(H,31,32,34);2-9,12H,10-11H2,1H3,(H,29,30)(H,27,28,31);2-5,8H,6-7H2,1H3,(H,21,22,23);4-7,14-15H,1-3H3.

What are the key properties of N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 1642.18 g/mol, XLogP of 14.32, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-5-methoxy-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;tert-butyl 4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoate;4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid;[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 157070764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).