ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride

C75H87BCl2F2N16O9 — CID 167585731

IUPACethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.C.C.CCOC(=O)c1cccnc1-c1cncnc1.CCOC(=O)c1cccnc1Cl.Cl.N#CC1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2cncnc2)CC1.O=C(O)c1cccnc1-c1cncnc1.OB(O)c1cncnc1.[C-]#[N+]C1(Cc2ccc(F)cc2)CCNCC1
InChIInChI=1S/C23H20FN5O.C13H15FN2.C12H11N3O2.C10H7N3O2.C8H8ClNO2.C4H5BN2O2.5CH4.ClH/c24-19-5-3-17(4-6-19)12-23(15-25)7-10-29(11-8-23)22(30)20-2-1-9-28-21(20)18-13-26-16-27-14-18;1-15-13(6-8-16-9-7-13)10-11-2-4-12(14)5-3-11;1-2-17-12(16)10-4-3-5-15-11(10)9-6-13-8-14-7-9;14-10(15)8-2-1-3-13-9(8)7-4-11-6-12-5-7;1-2-12-8(11)6-4-3-5-10-7(6)9;8-5(9)4-1-6-3-7-2-4;;;;;;/h1-6,9,13-14,16H,7-8,10-12H2;2-5,16H,6-10H2;3-8H,2H2,1H3;1-6H,(H,14,15);3-5H,2H2,1H3;1-3,8-9H;5*1H4;1H
InChIKeyJHKOVGYJTZPDDS-UHFFFAOYSA-N
MW1476.34 g/mol
LogP12.70
Rot. Bonds14

About ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride

ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 167585731) has the molecular formula C75H87BCl2F2N16O9 and a molecular weight of 1476.34 g/mol. Its IUPAC name is ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nameethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride
PubChem CID167585731
Molecular FormulaC75H87BCl2F2N16O9
Molecular Weight1476.34 g/mol
Exact Mass1474.63
IUPAC Nameethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride
SMILESC.C.C.C.C.CCOC(=O)c1cccnc1-c1cncnc1.CCOC(=O)c1cccnc1Cl.Cl.N#CC1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2cncnc2)CC1.O=C(O)c1cccnc1-c1cncnc1.OB(O)c1cncnc1.[C-]#[N+]C1(Cc2ccc(F)cc2)CCNCC1
InChIInChI=1S/C23H20FN5O.C13H15FN2.C12H11N3O2.C10H7N3O2.C8H8ClNO2.C4H5BN2O2.5CH4.ClH/c24-19-5-3-17(4-6-19)12-23(15-25)7-10-29(11-8-23)22(30)20-2-1-9-28-21(20)18-13-26-16-27-14-18;1-15-13(6-8-16-9-7-13)10-11-2-4-12(14)5-3-11;1-2-17-12(16)10-4-3-5-15-11(10)9-6-13-8-14-7-9;14-10(15)8-2-1-3-13-9(8)7-4-11-6-12-5-7;1-2-12-8(11)6-4-3-5-10-7(6)9;8-5(9)4-1-6-3-7-2-4;;;;;;/h1-6,9,13-14,16H,7-8,10-12H2;2-5,16H,6-10H2;3-8H,2H2,1H3;1-6H,(H,14,15);3-5H,2H2,1H3;1-3,8-9H;5*1H4;1H
InChIKeyJHKOVGYJTZPDDS-UHFFFAOYSA-N
XLogP12.70
TPSA345.53 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.34
LogP ≤ 512.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride (CID 167585731) is ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride is C.C.C.C.C.CCOC(=O)c1cccnc1-c1cncnc1.CCOC(=O)c1cccnc1Cl.Cl.N#CC1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2cncnc2)CC1.O=C(O)c1cccnc1-c1cncnc1.OB(O)c1cncnc1.[C-]#[N+]C1(Cc2ccc(F)cc2)CCNCC1.
What is the InChIKey of ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is JHKOVGYJTZPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O.C13H15FN2.C12H11N3O2.C10H7N3O2.C8H8ClNO2.C4H5BN2O2.5CH4.ClH/c24-19-5-3-17(4-6-19)12-23(15-25)7-10-29(11-8-23)22(30)20-2-1-9-28-21(20)18-13-26-16-27-14-18;1-15-13(6-8-16-9-7-13)10-11-2-4-12(14)5-3-11;1-2-17-12(16)10-4-3-5-15-11(10)9-6-13-8-14-7-9;14-10(15)8-2-1-3-13-9(8)7-4-11-6-12-5-7;1-2-12-8(11)6-4-3-5-10-7(6)9;8-5(9)4-1-6-3-7-2-4;;;;;;/h1-6,9,13-14,16H,7-8,10-12H2;2-5,16H,6-10H2;3-8H,2H2,1H3;1-6H,(H,14,15);3-5H,2H2,1H3;1-3,8-9H;5*1H4;1H.
What are the key properties of ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride?
ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1476.34 g/mol, XLogP of 12.70, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyridine-3-carboxylate;ethyl 2-pyrimidin-5-ylpyridine-3-carboxylate;4-[(4-fluorophenyl)methyl]-4-isocyanopiperidine;4-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-5-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;pyrimidin-5-ylboronic acid;2-pyrimidin-5-ylpyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 167585731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).