5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride

C114H99Br2Cl2F16N11O22 — CID 158912994

IUPAC5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride
SMILESCOC(=O)c1cc(O)c(F)cc1NC1CCC1.COC(=O)c1cc(OCc2ccccc2)c(F)cc1NC1CCC1.COC(=O)c1cc(OCc2ccccc2)c(F)cc1[N+](=O)[O-].COC(=O)c1cc(OCc2ccccc2)c(F)cc1[NH3+].COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1NC1CCC1.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Br)cn1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Br)cn1)C1CCC1.[Cl-]
InChIInChI=1S/C23H16BrF4N3O4.C19H20FNO3.C18H16F4N2O3.C15H12FNO5.C15H14FNO3.C12H14FNO3.C6H3BrClNO.C6H3F4N.ClH/c24-12-6-7-17(30-11-12)21(32)31(13-3-1-4-13)18-10-16(25)19(9-14(18)22(33)34)35-20-15(23(26,27)28)5-2-8-29-20;1-23-19(22)15-10-18(24-12-13-6-3-2-4-7-13)16(20)11-17(15)21-14-8-5-9-14;1-26-17(25)11-8-15(13(19)9-14(11)24-10-4-2-5-10)27-16-12(18(20,21)22)6-3-7-23-16;1-21-15(18)11-7-14(12(16)8-13(11)17(19)20)22-9-10-5-3-2-4-6-10;1-19-15(18)11-7-14(12(16)8-13(11)17)20-9-10-5-3-2-4-6-10;1-17-12(16)8-5-11(15)9(13)6-10(8)14-7-3-2-4-7;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5;/h2,5-11,13H,1,3-4H2,(H,33,34);2-4,6-7,10-11,14,21H,5,8-9,12H2,1H3;3,6-10,24H,2,4-5H2,1H3;2-8H,9H2,1H3;2-8H,9,17H2,1H3;5-7,14-15H,2-4H2,1H3;1-3H;1-3H;1H
InChIKeyDLVLVNDFLRFMFN-UHFFFAOYSA-N
MW2509.78 g/mol
LogP23.94
Rot. Bonds30

About 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride

5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride (PubChem CID 158912994) has the molecular formula C114H99Br2Cl2F16N11O22 and a molecular weight of 2509.78 g/mol. Its IUPAC name is 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride.

Molecular Properties

Compound Name5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride
PubChem CID158912994
Molecular FormulaC114H99Br2Cl2F16N11O22
Molecular Weight2509.78 g/mol
Exact Mass2505.45
IUPAC Name5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride
SMILESCOC(=O)c1cc(O)c(F)cc1NC1CCC1.COC(=O)c1cc(OCc2ccccc2)c(F)cc1NC1CCC1.COC(=O)c1cc(OCc2ccccc2)c(F)cc1[N+](=O)[O-].COC(=O)c1cc(OCc2ccccc2)c(F)cc1[NH3+].COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1NC1CCC1.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Br)cn1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Br)cn1)C1CCC1.[Cl-]
InChIInChI=1S/C23H16BrF4N3O4.C19H20FNO3.C18H16F4N2O3.C15H12FNO5.C15H14FNO3.C12H14FNO3.C6H3BrClNO.C6H3F4N.ClH/c24-12-6-7-17(30-11-12)21(32)31(13-3-1-4-13)18-10-16(25)19(9-14(18)22(33)34)35-20-15(23(26,27)28)5-2-8-29-20;1-23-19(22)15-10-18(24-12-13-6-3-2-4-7-13)16(20)11-17(15)21-14-8-5-9-14;1-26-17(25)11-8-15(13(19)9-14(11)24-10-4-2-5-10)27-16-12(18(20,21)22)6-3-7-23-16;1-21-15(18)11-7-14(12(16)8-13(11)17(19)20)22-9-10-5-3-2-4-6-10;1-19-15(18)11-7-14(12(16)8-13(11)17)20-9-10-5-3-2-4-6-10;1-17-12(16)8-5-11(15)9(13)6-10(8)14-7-3-2-4-7;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5;/h2,5-11,13H,1,3-4H2,(H,33,34);2-4,6-7,10-11,14,21H,5,8-9,12H2,1H3;3,6-10,24H,2,4-5H2,1H3;2-8H,9H2,1H3;2-8H,9,17H2,1H3;5-7,14-15H,2-4H2,1H3;1-3H;1-3H;1H
InChIKeyDLVLVNDFLRFMFN-UHFFFAOYSA-N
XLogP23.94
TPSA443.88 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002509.78
LogP ≤ 523.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride?
The IUPAC name of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride (CID 158912994) is 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride.
What is the SMILES notation for 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride?
The canonical SMILES for 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride is COC(=O)c1cc(O)c(F)cc1NC1CCC1.COC(=O)c1cc(OCc2ccccc2)c(F)cc1NC1CCC1.COC(=O)c1cc(OCc2ccccc2)c(F)cc1[N+](=O)[O-].COC(=O)c1cc(OCc2ccccc2)c(F)cc1[NH3+].COC(=O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1NC1CCC1.Fc1ncccc1C(F)(F)F.O=C(Cl)c1ccc(Br)cn1.O=C(O)c1cc(Oc2ncccc2C(F)(F)F)c(F)cc1N(C(=O)c1ccc(Br)cn1)C1CCC1.[Cl-].
What is the InChIKey of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride?
The InChIKey is DLVLVNDFLRFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF4N3O4.C19H20FNO3.C18H16F4N2O3.C15H12FNO5.C15H14FNO3.C12H14FNO3.C6H3BrClNO.C6H3F4N.ClH/c24-12-6-7-17(30-11-12)21(32)31(13-3-1-4-13)18-10-16(25)19(9-14(18)22(33)34)35-20-15(23(26,27)28)5-2-8-29-20;1-23-19(22)15-10-18(24-12-13-6-3-2-4-7-13)16(20)11-17(15)21-14-8-5-9-14;1-26-17(25)11-8-15(13(19)9-14(11)24-10-4-2-5-10)27-16-12(18(20,21)22)6-3-7-23-16;1-21-15(18)11-7-14(12(16)8-13(11)17(19)20)22-9-10-5-3-2-4-6-10;1-19-15(18)11-7-14(12(16)8-13(11)17)20-9-10-5-3-2-4-6-10;1-17-12(16)8-5-11(15)9(13)6-10(8)14-7-3-2-4-7;7-4-1-2-5(6(8)10)9-3-4;7-5-4(6(8,9)10)2-1-3-11-5;/h2,5-11,13H,1,3-4H2,(H,33,34);2-4,6-7,10-11,14,21H,5,8-9,12H2,1H3;3,6-10,24H,2,4-5H2,1H3;2-8H,9H2,1H3;2-8H,9,17H2,1H3;5-7,14-15H,2-4H2,1H3;1-3H;1-3H;1H.
What are the key properties of 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride?
5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride has a molecular weight of 2509.78 g/mol, XLogP of 23.94, 30 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-2-carbonyl chloride;2-[(5-bromopyridine-2-carbonyl)-cyclobutylamino]-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;(5-fluoro-2-methoxycarbonyl-4-phenylmethoxyphenyl)azanium;2-fluoro-3-(trifluoromethyl)pyridine;methyl 2-(cyclobutylamino)-4-fluoro-5-hydroxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-phenylmethoxybenzoate;methyl 2-(cyclobutylamino)-4-fluoro-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;methyl 4-fluoro-2-nitro-5-phenylmethoxybenzoate;chloride is sourced from PubChem (CID 158912994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).