5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine

C46H41BrCl2N8O — CID 157328334

IUPAC5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine
SMILESCN(C(=O)[C@@H]1CCN(C#N)C1)c1ccc(-c2ccccc2)cn1.CNc1ccc(-c2ccccc2)cn1.Clc1ccc(-c2ccccc2)cn1.Clc1ccc(Br)cn1
InChIInChI=1S/C18H18N4O.C12H12N2.C11H8ClN.C5H3BrClN/c1-21(18(23)16-9-10-22(12-16)13-19)17-8-7-15(11-20-17)14-5-3-2-4-6-14;1-13-12-8-7-11(9-14-12)10-5-3-2-4-6-10;12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;6-4-1-2-5(7)8-3-4/h2-8,11,16H,9-10,12H2,1H3;2-9H,1H3,(H,13,14);1-8H;1-3H/t16-;;;/m1.../s1
InChIKeyBEZIYSXIZYCFAS-UFRNLTNDSA-N
MW872.70 g/mol
LogP11.20
Rot. Bonds6

About 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine

5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine (PubChem CID 157328334) has the molecular formula C46H41BrCl2N8O and a molecular weight of 872.70 g/mol. Its IUPAC name is 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine
PubChem CID157328334
Molecular FormulaC46H41BrCl2N8O
Molecular Weight872.70 g/mol
Exact Mass870.20
IUPAC Name5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine
SMILESCN(C(=O)[C@@H]1CCN(C#N)C1)c1ccc(-c2ccccc2)cn1.CNc1ccc(-c2ccccc2)cn1.Clc1ccc(-c2ccccc2)cn1.Clc1ccc(Br)cn1
InChIInChI=1S/C18H18N4O.C12H12N2.C11H8ClN.C5H3BrClN/c1-21(18(23)16-9-10-22(12-16)13-19)17-8-7-15(11-20-17)14-5-3-2-4-6-14;1-13-12-8-7-11(9-14-12)10-5-3-2-4-6-10;12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;6-4-1-2-5(7)8-3-4/h2-8,11,16H,9-10,12H2,1H3;2-9H,1H3,(H,13,14);1-8H;1-3H/t16-;;;/m1.../s1
InChIKeyBEZIYSXIZYCFAS-UFRNLTNDSA-N
XLogP11.20
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.70
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine with MolForge

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Related Compounds

1-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 67026612
1-[3-[5-bromo-2-(cyclohexylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-propylpiperidine-4-carboxamide
CID 67026613
1-[4-Bromo-3-(2-chloropyridin-4-yl)-[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic acid isobutyl amide
CID 86666134
1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 87241821
1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperidine-4-carboxamide;propane
CID 141899436
5-bromo-N-ethylpyridin-2-amine;5-bromopyridin-2-amine;tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)-ethylcarbamoyl]pyrrolidine-1-carboxylate;(3R)-1-cyano-N-[5-(4-cyanophenyl)-2-pyridinyl]-N-ethylpyrrolidine-3-carboxamide
CID 158327319
2-[acetyl-[2-(3-bromophenyl)ethyl]amino]-N-(5-chloro-2-pyridinyl)acetamide;2-[2-(3-bromophenyl)ethyl-(cyclopropylmethyl)amino]-N-(5-chloro-2-pyridinyl)acetamide;1-[(5-chloro-2-pyridinyl)amino]-5-(3-methylphenyl)pentan-2-one;methane
CID 158719637
N-[2-(4-bromophenyl)ethyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide;N-[2-(3-chlorophenyl)ethyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-[2-(cyclohexen-1-yl)ethyl]piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-[(E)-2-phenylethenyl]piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(2-phenylpropyl)piperazine-1-carboxamide
CID 158760097
6-chloro-N-methylpyridin-2-amine;(3S)-1-cyano-N-methyl-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;2,6-dichloropyridine;N-methyl-6-phenylpyridin-2-amine
CID 159331573
4-(3-bromo-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;N-(4-butylphenyl)-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(4-ethylphenyl)-3-methylpiperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-3-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide;4-(3-chloro-2-pyridinyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 159376904
4-bromopyridin-2-amine;tert-butyl (3S)-3-[methyl-(4-phenyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate;(3S)-1-cyano-N-methyl-N-(4-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-4-phenylpyridin-2-amine;4-phenylpyridin-2-amine;N-(4-phenyl-2-pyridinyl)formamide
CID 159899924
5-Bromo-2-chloropyridine;1-(5-bromo-2-pyridinyl)piperazine;1,3-diazinane;8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(6-piperazin-1-yl-3-pyridinyl)-1,3-diazaspiro[4.5]decan-2-one
CID 160180277

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine?
The IUPAC name of 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine (CID 157328334) is 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine.
What is the SMILES notation for 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine?
The canonical SMILES for 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine is CN(C(=O)[C@@H]1CCN(C#N)C1)c1ccc(-c2ccccc2)cn1.CNc1ccc(-c2ccccc2)cn1.Clc1ccc(-c2ccccc2)cn1.Clc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine?
The InChIKey is BEZIYSXIZYCFAS-UFRNLTNDSA-N. The full InChI is InChI=1S/C18H18N4O.C12H12N2.C11H8ClN.C5H3BrClN/c1-21(18(23)16-9-10-22(12-16)13-19)17-8-7-15(11-20-17)14-5-3-2-4-6-14;1-13-12-8-7-11(9-14-12)10-5-3-2-4-6-10;12-11-7-6-10(8-13-11)9-4-2-1-3-5-9;6-4-1-2-5(7)8-3-4/h2-8,11,16H,9-10,12H2,1H3;2-9H,1H3,(H,13,14);1-8H;1-3H/t16-;;;/m1.../s1.
What are the key properties of 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine?
5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine has a molecular weight of 872.70 g/mol, XLogP of 11.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyridine;2-chloro-5-phenylpyridine;(3R)-1-cyano-N-methyl-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide;N-methyl-5-phenylpyridin-2-amine is sourced from PubChem (CID 157328334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).