4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate

C72H65BBrF10IN14O10 — CID 161433066

About 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate

4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate (PubChem CID 161433066) has the molecular formula C72H65BBrF10IN14O10 and a molecular weight of 1694.00 g/mol. Its IUPAC name is 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
• PubChem CID: 161433066
• Molecular Formula: C72H65BBrF10IN14O10
• Molecular Weight: 1694.00 g/mol
• Exact Mass: 1692.32
• IUPAC Name: 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)O)c(F)c2)c1.Cc1nn(C(F)F)cc1I
• InChI: InChI=1S/C19H22BFN2O4.C18H15F3N4O2.C17H13F3N4O2.C13H10BrFN2O2.C5H5F2IN2/c1-18(2)19(3,4)27-20(26-18)12-9-14(16(22)23-10-12)11-6-7-13(15(21)8-11)17(24)25-5;1-9-14(8-25(24-9)18(20)21)11-5-13(16(22)23-7-11)10-3-4-12(15(19)6-10)17(26)27-2;1-8-13(7-24(23-8)17(19)20)10-4-12(15(21)22-6-10)9-2-3-11(16(25)26)14(18)5-9;1-19-13(18)9-3-2-7(4-11(9)15)10-5-8(14)6-17-12(10)16;1-3-4(8)2-10(9-3)5(6)7/h6-10H,1-5H3,(H2,22,23);3-8,18H,1-2H3,(H2,22,23);2-7,17H,1H3,(H2,21,22)(H,25,26);2-6H,1H3,(H2,16,17);2,5H,1H3
• InChIKey: VYGWFMKYQCNMKF-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 343.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.00
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

The IUPAC name of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate (CID 161433066) is 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate.

What is the SMILES notation for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

The canonical SMILES for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.Cc1nn(C(F)F)cc1-c1cnc(N)c(-c2ccc(C(=O)O)c(F)c2)c1.Cc1nn(C(F)F)cc1I.

What is the InChIKey of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

The InChIKey is VYGWFMKYQCNMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O4.C18H15F3N4O2.C17H13F3N4O2.C13H10BrFN2O2.C5H5F2IN2/c1-18(2)19(3,4)27-20(26-18)12-9-14(16(22)23-10-12)11-6-7-13(15(21)8-11)17(24)25-5;1-9-14(8-25(24-9)18(20)21)11-5-13(16(22)23-7-11)10-3-4-12(15(19)6-10)17(26)27-2;1-8-13(7-24(23-8)17(19)20)10-4-12(15(21)22-6-10)9-2-3-11(16(25)26)14(18)5-9;1-19-13(18)9-3-2-7(4-11(9)15)10-5-8(14)6-17-12(10)16;1-3-4(8)2-10(9-3)5(6)7/h6-10H,1-5H3,(H2,22,23);3-8,18H,1-2H3,(H2,22,23);2-7,17H,1H3,(H2,21,22)(H,25,26);2-6H,1H3,(H2,16,17);2,5H,1H3.

What are the key properties of 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate has a molecular weight of 1694.00 g/mol, XLogP of 15.32, 14 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoic acid;1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate;methyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 161433066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).