5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate

C86H75Br2ClF11N9O17 — CID 158396650

IUPAC5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)ccc1F.COC(=O)c1cc(C=O)ccc1NC1CCC1.COC(=O)c1cc(O)ccc1NC1CCC1.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Br)cn1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N(C(=O)c1ccc(Br)cn1)C1CCC1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1NC1CCC1
InChIInChI=1S/C23H17BrF3N3O4.C17H15F3N2O3.C13H15NO3.C12H15NO3.C9H7FO3.C6H3BrClNO.C6H3F4N/c24-13-6-8-18(29-12-13)21(31)30(14-3-1-4-14)19-9-7-15(11-16(19)22(32)33)34-20-17(23(25,26)27)5-2-10-28-20;18-17(19,20)13-5-2-8-21-15(13)25-11-6-7-14(12(9-11)16(23)24)22-10-3-1-4-10;1-17-13(16)11-7-9(8-15)5-6-12(11)14-10-3-2-4-10;1-16-12(15)10-7-9(14)5-6-11(10)13-8-3-2-4-8;1-13-9(12)7-4-6(5-11)2-3-8(7)10;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5/h2,5-12,14H,1,3-4H2,(H,32,33);2,5-10,22H,1,3-4H2,(H,23,24);5-8,10,14H,2-4H2,1H3;5-8,13-14H,2-4H2,1H3;2-5H,1H3;1-3H;1-3H
InChIKeyGXPUZKPSXRMPPR-UHFFFAOYSA-N
MW1910.83 g/mol
LogP20.78
Rot. Bonds21

About 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate

5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate (PubChem CID 158396650) has the molecular formula C86H75Br2ClF11N9O17 and a molecular weight of 1910.83 g/mol. Its IUPAC name is 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate.

Molecular Properties

Compound Name5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate
PubChem CID158396650
Molecular FormulaC86H75Br2ClF11N9O17
Molecular Weight1910.83 g/mol
Exact Mass1907.32
IUPAC Name5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)ccc1F.COC(=O)c1cc(C=O)ccc1NC1CCC1.COC(=O)c1cc(O)ccc1NC1CCC1.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Br)cn1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N(C(=O)c1ccc(Br)cn1)C1CCC1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1NC1CCC1
InChIInChI=1S/C23H17BrF3N3O4.C17H15F3N2O3.C13H15NO3.C12H15NO3.C9H7FO3.C6H3BrClNO.C6H3F4N/c24-13-6-8-18(29-12-13)21(31)30(14-3-1-4-14)19-9-7-15(11-16(19)22(32)33)34-20-17(23(25,26)27)5-2-10-28-20;18-17(19,20)13-5-2-8-21-15(13)25-11-6-7-14(12(9-11)16(23)24)22-10-3-1-4-10;1-17-13(16)11-7-9(8-15)5-6-12(11)14-10-3-2-4-10;1-16-12(15)10-7-9(14)5-6-11(10)13-8-3-2-4-8;1-13-9(12)7-4-6(5-11)2-3-8(7)10;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5/h2,5-12,14H,1,3-4H2,(H,32,33);2,5-10,22H,1,3-4H2,(H,23,24);5-8,10,14H,2-4H2,1H3;5-8,13-14H,2-4H2,1H3;2-5H,1H3;1-3H;1-3H
InChIKeyGXPUZKPSXRMPPR-UHFFFAOYSA-N
XLogP20.78
TPSA364.25 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.83
LogP ≤ 520.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate?
The IUPAC name of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate (CID 158396650) is 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate.
What is the SMILES notation for 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate?
The canonical SMILES for 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate is COC(=O)c1cc(C=O)ccc1F.COC(=O)c1cc(C=O)ccc1NC1CCC1.COC(=O)c1cc(O)ccc1NC1CCC1.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Br)cn1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1N(C(=O)c1ccc(Br)cn1)C1CCC1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)ccc1NC1CCC1.
What is the InChIKey of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate?
The InChIKey is GXPUZKPSXRMPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O4.C17H15F3N2O3.C13H15NO3.C12H15NO3.C9H7FO3.C6H3BrClNO.C6H3F4N/c24-13-6-8-18(29-12-13)21(31)30(14-3-1-4-14)19-9-7-15(11-16(19)22(32)33)34-20-17(23(25,26)27)5-2-10-28-20;18-17(19,20)13-5-2-8-21-15(13)25-11-6-7-14(12(9-11)16(23)24)22-10-3-1-4-10;1-17-13(16)11-7-9(8-15)5-6-12(11)14-10-3-2-4-10;1-16-12(15)10-7-9(14)5-6-11(10)13-8-3-2-4-8;1-13-9(12)7-4-6(5-11)2-3-8(7)10;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5/h2,5-12,14H,1,3-4H2,(H,32,33);2,5-10,22H,1,3-4H2,(H,23,24);5-8,10,14H,2-4H2,1H3;5-8,13-14H,2-4H2,1H3;2-5H,1H3;1-3H;1-3H.
What are the key properties of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate?
5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate has a molecular weight of 1910.83 g/mol, XLogP of 20.78, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-(cyclobutylamino)-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-5-formylbenzoate;methyl 2-(cyclobutylamino)-5-hydroxybenzoate;methyl 2-fluoro-5-formylbenzoate is sourced from PubChem (CID 158396650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).