5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride

C44H38Br3Cl2F2N5O6 — CID 159529163

IUPAC5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride
SMILESCCOC(=O)c1cncc(Br)c1.Cl.Fc1ccc(-c2cncc(CCl)c2)cc1.O=C(O)c1cncc(Br)c1.OCc1cncc(-c2ccc(F)cc2)c1.OCc1cncc(Br)c1
InChIInChI=1S/C12H9ClFN.C12H10FNO.C8H8BrNO2.C6H4BrNO2.C6H6BrNO.ClH/c13-6-9-5-11(8-15-7-9)10-1-3-12(14)4-2-10;13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11;1-2-12-8(11)6-3-7(9)5-10-4-6;7-5-1-4(6(9)10)2-8-3-5;7-6-1-5(4-9)2-8-3-6;/h1-5,7-8H,6H2;1-7,15H,8H2;3-5H,2H2,1H3;1-3H,(H,9,10);1-3,9H,4H2;1H
InChIKeyLOPTWOJVXCYVPT-UHFFFAOYSA-N
MW1081.43 g/mol
LogP11.33
Rot. Bonds8

About 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride

5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride (PubChem CID 159529163) has the molecular formula C44H38Br3Cl2F2N5O6 and a molecular weight of 1081.43 g/mol. Its IUPAC name is 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride.

Molecular Properties

Compound Name5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride
PubChem CID159529163
Molecular FormulaC44H38Br3Cl2F2N5O6
Molecular Weight1081.43 g/mol
Exact Mass1076.97
IUPAC Name5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride
SMILESCCOC(=O)c1cncc(Br)c1.Cl.Fc1ccc(-c2cncc(CCl)c2)cc1.O=C(O)c1cncc(Br)c1.OCc1cncc(-c2ccc(F)cc2)c1.OCc1cncc(Br)c1
InChIInChI=1S/C12H9ClFN.C12H10FNO.C8H8BrNO2.C6H4BrNO2.C6H6BrNO.ClH/c13-6-9-5-11(8-15-7-9)10-1-3-12(14)4-2-10;13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11;1-2-12-8(11)6-3-7(9)5-10-4-6;7-5-1-4(6(9)10)2-8-3-5;7-6-1-5(4-9)2-8-3-6;/h1-5,7-8H,6H2;1-7,15H,8H2;3-5H,2H2,1H3;1-3H,(H,9,10);1-3,9H,4H2;1H
InChIKeyLOPTWOJVXCYVPT-UHFFFAOYSA-N
XLogP11.33
TPSA168.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.43
LogP ≤ 511.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride 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-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride?
The IUPAC name of 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride (CID 159529163) is 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride.
What is the SMILES notation for 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride?
The canonical SMILES for 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride is CCOC(=O)c1cncc(Br)c1.Cl.Fc1ccc(-c2cncc(CCl)c2)cc1.O=C(O)c1cncc(Br)c1.OCc1cncc(-c2ccc(F)cc2)c1.OCc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride?
The InChIKey is LOPTWOJVXCYVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN.C12H10FNO.C8H8BrNO2.C6H4BrNO2.C6H6BrNO.ClH/c13-6-9-5-11(8-15-7-9)10-1-3-12(14)4-2-10;13-12-3-1-10(2-4-12)11-5-9(8-15)6-14-7-11;1-2-12-8(11)6-3-7(9)5-10-4-6;7-5-1-4(6(9)10)2-8-3-5;7-6-1-5(4-9)2-8-3-6;/h1-5,7-8H,6H2;1-7,15H,8H2;3-5H,2H2,1H3;1-3H,(H,9,10);1-3,9H,4H2;1H.
What are the key properties of 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride?
5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride has a molecular weight of 1081.43 g/mol, XLogP of 11.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-3-carboxylic acid;(5-bromo-3-pyridinyl)methanol;3-(chloromethyl)-5-(4-fluorophenyl)pyridine;ethyl 5-bromopyridine-3-carboxylate;[5-(4-fluorophenyl)-3-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 159529163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).