1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate

C75H71BBrF10IN14O8 — CID 159448174

IUPAC1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(B3CC(C)(C)C(C)(C)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.Cc1nn(C(F)F)cc1I
InChIInChI=1S/C21H26BFN2O2.2C18H15F3N4O2.C13H10BrFN2O2.C5H5F2IN2/c1-20(2)11-22(12-21(20,3)4)14-9-16(18(24)25-10-14)13-6-7-15(17(23)8-13)19(26)27-5;2*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;1-19-13(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,11-12H2,1-5H3,(H2,24,25);2*3-8,18H,1-2H3,(H2,22,23);2-6H,1H3,(H2,16,17);2,5H,1H3
InChIKeyLTAHWFXSLRBTNX-UHFFFAOYSA-N
MW1704.08 g/mol
LogP16.88
Rot. Bonds14

About 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate

1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate (PubChem CID 159448174) has the molecular formula C75H71BBrF10IN14O8 and a molecular weight of 1704.08 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Name1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate
PubChem CID159448174
Molecular FormulaC75H71BBrF10IN14O8
Molecular Weight1704.08 g/mol
Exact Mass1702.37
IUPAC Name1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(B3CC(C)(C)C(C)(C)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.Cc1nn(C(F)F)cc1I
InChIInChI=1S/C21H26BFN2O2.2C18H15F3N4O2.C13H10BrFN2O2.C5H5F2IN2/c1-20(2)11-22(12-21(20,3)4)14-9-16(18(24)25-10-14)13-6-7-15(17(23)8-13)19(26)27-5;2*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;1-19-13(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,11-12H2,1-5H3,(H2,24,25);2*3-8,18H,1-2H3,(H2,22,23);2-6H,1H3,(H2,16,17);2,5H,1H3
InChIKeyLTAHWFXSLRBTNX-UHFFFAOYSA-N
XLogP16.88
TPSA314.30 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.08
LogP ≤ 516.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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'}

Analyze 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate?
The IUPAC name of 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate (CID 159448174) is 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(-c3cn(C(F)F)nc3C)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(B3CC(C)(C)C(C)(C)C3)cnc2N)cc1F.COC(=O)c1ccc(-c2cc(Br)cnc2N)cc1F.Cc1nn(C(F)F)cc1I.
What is the InChIKey of 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate?
The InChIKey is LTAHWFXSLRBTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFN2O2.2C18H15F3N4O2.C13H10BrFN2O2.C5H5F2IN2/c1-20(2)11-22(12-21(20,3)4)14-9-16(18(24)25-10-14)13-6-7-15(17(23)8-13)19(26)27-5;2*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;1-19-13(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,11-12H2,1-5H3,(H2,24,25);2*3-8,18H,1-2H3,(H2,22,23);2-6H,1H3,(H2,16,17);2,5H,1H3.
What are the key properties of 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate?
1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate has a molecular weight of 1704.08 g/mol, XLogP of 16.88, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-iodo-3-methylpyrazole;methyl 4-(2-amino-5-bromo-3-pyridinyl)-2-fluorobenzoate;bis(methyl 4-[2-amino-5-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-pyridinyl]-2-fluorobenzoate);methyl 4-[2-amino-5-(3,3,4,4-tetramethylborolan-1-yl)-3-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 159448174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).