4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C66H70BBr2Cl2N5O16 — CID 160632357

IUPAC4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1.CCOC(=O)c1ccccc1-c1ccnc(C(=O)N[C@H](Cc2ccccc2Cl)[C@@H](O)C(=O)OCC)c1.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.O=C(O)c1cc(Br)ccn1
InChIInChI=1S/C27H27ClN2O6.C18H18BrClN2O4.C15H21BO4.C6H4BrNO2/c1-3-35-26(33)20-11-7-6-10-19(20)17-13-14-29-23(15-17)25(32)30-22(24(31)27(34)36-4-2)16-18-9-5-8-12-21(18)28;1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;7-4-1-2-8-5(3-4)6(9)10/h5-15,22,24,31H,3-4,16H2,1-2H3,(H,30,32);3-8,10,14,16,23H,2,9H2,1H3,(H,22,24);7-10H,6H2,1-5H3;1-3H,(H,9,10)/t22-,24-;14-,16-;;/m11../s1
InChIKeyRIBSMDGUFUCKNM-QGKMJSGRSA-N
MW1430.83 g/mol
LogP10.31
Rot. Bonds21

About 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 160632357) has the molecular formula C66H70BBr2Cl2N5O16 and a molecular weight of 1430.83 g/mol. Its IUPAC name is 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID160632357
Molecular FormulaC66H70BBr2Cl2N5O16
Molecular Weight1430.83 g/mol
Exact Mass1427.27
IUPAC Name4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1.CCOC(=O)c1ccccc1-c1ccnc(C(=O)N[C@H](Cc2ccccc2Cl)[C@@H](O)C(=O)OCC)c1.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.O=C(O)c1cc(Br)ccn1
InChIInChI=1S/C27H27ClN2O6.C18H18BrClN2O4.C15H21BO4.C6H4BrNO2/c1-3-35-26(33)20-11-7-6-10-19(20)17-13-14-29-23(15-17)25(32)30-22(24(31)27(34)36-4-2)16-18-9-5-8-12-21(18)28;1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;7-4-1-2-8-5(3-4)6(9)10/h5-15,22,24,31H,3-4,16H2,1-2H3,(H,30,32);3-8,10,14,16,23H,2,9H2,1H3,(H,22,24);7-10H,6H2,1-5H3;1-3H,(H,9,10)/t22-,24-;14-,16-;;/m11../s1
InChIKeyRIBSMDGUFUCKNM-QGKMJSGRSA-N
XLogP10.31
TPSA298.29 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.83
LogP ≤ 510.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

Tert-butyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
CID 71074568
2-{2-[(1R,2R)-1-(2-chloro-benzyl)-2-ethoxycarbonyl-2-hydroxy-ethylcarbamoyl]-pyridin-4-yl}-benzoic acid t-butyl ester
CID 71074569
Ethyl 2-[2-[[1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
CID 71074614
2-{2-[(1R,2R)-1-(2-chloro-benzyl)-2-ethoxycarbonyl-2-hydroxy-ethylcarbamoyl]-pyridin-4-yl}-benzoic acid ethyl ester
CID 71074616
ethyl 2-[2-[[(3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
CID 71078612
(2R,3R)-4-(2-chlorophenyl)-3-[[4-(2-ethoxycarbonylphenyl)pyridine-2-carbonyl]amino]-2-hydroxybutanoic acid
CID 71111524
tert-butyl 2-[2-[[(3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
CID 126715100
4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 159981814

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 160632357) is 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1.CCOC(=O)c1ccccc1-c1ccnc(C(=O)N[C@H](Cc2ccccc2Cl)[C@@H](O)C(=O)OCC)c1.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.O=C(O)c1cc(Br)ccn1.
What is the InChIKey of 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is RIBSMDGUFUCKNM-QGKMJSGRSA-N. The full InChI is InChI=1S/C27H27ClN2O6.C18H18BrClN2O4.C15H21BO4.C6H4BrNO2/c1-3-35-26(33)20-11-7-6-10-19(20)17-13-14-29-23(15-17)25(32)30-22(24(31)27(34)36-4-2)16-18-9-5-8-12-21(18)28;1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;7-4-1-2-8-5(3-4)6(9)10/h5-15,22,24,31H,3-4,16H2,1-2H3,(H,30,32);3-8,10,14,16,23H,2,9H2,1H3,(H,22,24);7-10H,6H2,1-5H3;1-3H,(H,9,10)/t22-,24-;14-,16-;;/m11../s1.
What are the key properties of 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1430.83 g/mol, XLogP of 10.31, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-2-carboxylic acid;ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate;ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate;ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 160632357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).