4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate

C75H68Cl3N19O12 — CID 158457238

IUPAC4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCNC(=O)Nc1cc(Nc2ccc(C(=O)O)cc2)c(C(=O)Nc2cccnc2)cn1.CCNC(=O)Nc1cc(Nc2ccc(C(=O)OCC)cc2)c(C(=O)Nc2cccnc2)cn1.CCOC(=O)c1ccc(Nc2cc(Cl)ncc2C(=O)Nc2cccnc2)cc1.O=C(Nc1cccnc1)c1cnc(Cl)cc1Cl
InChIInChI=1S/C23H24N6O4.C21H20N6O4.C20H17ClN4O3.C11H7Cl2N3O/c1-3-25-23(32)29-20-12-19(27-16-9-7-15(8-10-16)22(31)33-4-2)18(14-26-20)21(30)28-17-6-5-11-24-13-17;1-2-23-21(31)27-18-10-17(25-14-7-5-13(6-8-14)20(29)30)16(12-24-18)19(28)26-15-4-3-9-22-11-15;1-2-28-20(27)13-5-7-14(8-6-13)24-17-10-18(21)23-12-16(17)19(26)25-15-4-3-9-22-11-15;12-9-4-10(13)15-6-8(9)11(17)16-7-2-1-3-14-5-7/h5-14H,3-4H2,1-2H3,(H,28,30)(H3,25,26,27,29,32);3-12H,2H2,1H3,(H,26,28)(H,29,30)(H3,23,24,25,27,31);3-12H,2H2,1H3,(H,23,24)(H,25,26);1-6H,(H,16,17)
InChIKeyHESKPQWUNMXKFJ-UHFFFAOYSA-N
MW1533.85 g/mol
LogP14.44
Rot. Bonds23

About 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate

4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate (PubChem CID 158457238) has the molecular formula C75H68Cl3N19O12 and a molecular weight of 1533.85 g/mol. Its IUPAC name is 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
PubChem CID158457238
Molecular FormulaC75H68Cl3N19O12
Molecular Weight1533.85 g/mol
Exact Mass1531.44
IUPAC Name4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCNC(=O)Nc1cc(Nc2ccc(C(=O)O)cc2)c(C(=O)Nc2cccnc2)cn1.CCNC(=O)Nc1cc(Nc2ccc(C(=O)OCC)cc2)c(C(=O)Nc2cccnc2)cn1.CCOC(=O)c1ccc(Nc2cc(Cl)ncc2C(=O)Nc2cccnc2)cc1.O=C(Nc1cccnc1)c1cnc(Cl)cc1Cl
InChIInChI=1S/C23H24N6O4.C21H20N6O4.C20H17ClN4O3.C11H7Cl2N3O/c1-3-25-23(32)29-20-12-19(27-16-9-7-15(8-10-16)22(31)33-4-2)18(14-26-20)21(30)28-17-6-5-11-24-13-17;1-2-23-21(31)27-18-10-17(25-14-7-5-13(6-8-14)20(29)30)16(12-24-18)19(28)26-15-4-3-9-22-11-15;1-2-28-20(27)13-5-7-14(8-6-13)24-17-10-18(21)23-12-16(17)19(26)25-15-4-3-9-22-11-15;12-9-4-10(13)15-6-8(9)11(17)16-7-2-1-3-14-5-7/h5-14H,3-4H2,1-2H3,(H,28,30)(H3,25,26,27,29,32);3-12H,2H2,1H3,(H,26,28)(H,29,30)(H3,23,24,25,27,31);3-12H,2H2,1H3,(H,23,24)(H,25,26);1-6H,(H,16,17)
InChIKeyHESKPQWUNMXKFJ-UHFFFAOYSA-N
XLogP14.44
TPSA427.77 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001533.85
LogP ≤ 514.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate with MolForge

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxamide;methyl 4-chloro-6-(4-methylpiperazin-1-yl)pyridine-3-carboxylate;methyl 6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylate;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carbonyl chloride;6-(4-methylpiperazin-1-yl)-4-(2-methyl-3-pyridinyl)pyridine-3-carboxylic acid;(2-methyl-3-pyridinyl)boronic acid;thionyl dichloride;iodide
CID 158753519
(2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoic acid;ethyl (2S)-2-[[2-chloro-6-fluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]propanoate
CID 160817210
1-[4-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine-7-carbonyl]piperazin-1-yl]ethanone;2-[1-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]benzoic acid
CID 67091900
Methyl 4-[[2-(ethylcarbamoylamino)-5-(3-pyridylcarbamoyl)-4-pyridyl]amino]benzoate
CID 71622073
Ethyl 4-(2-(3-ethylureido)-5-(pyridin-3-ylcarbamoyl)pyridin-4-ylamino)benzoate
CID 71623037
Ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
CID 87791155
6-Chloro-4-(ethylamino)pyridine-3-carbaldehyde;[6-chloro-4-(ethylamino)-3-pyridinyl]methanol;7-chloro-1-ethyl-1,6-naphthyridin-2-one;ethanamine;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one;5-fluoropyridin-2-amine
CID 157183753
N-(3-chloro-6-methyl-2-pyridinyl)-2-methylpropanamide;N-(3-cyclopropyl-6-methyl-2-pyridinyl)-2-methylpropanamide;N-(3,6-dimethyl-2-pyridinyl)-2-methylpropanamide;N-(3-ethyl-6-methyl-2-pyridinyl)-2-methylpropanamide;N-[3-(methoxymethyl)-6-methyl-2-pyridinyl]-2-methylpropanamide;methyl 6-methyl-2-(2-methylpropanoylamino)pyridine-3-carboxylate;2-methyl-N-(6-methylpyrazin-2-yl)propanamide
CID 157399186
4-Chloro-3-nitrobenzoic acid;deuterium monohydride;ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;ethyl prop-2-enoate;ethyl 4-pyridin-2-ylbutanoate;4-(methylamino)-3-nitrobenzoic acid;pyridin-2-amine;thionyl dichloride
CID 157499681
6-[4-(4-Acetylpiperazin-1-yl)anilino]-2-(cyclobutylamino)pyridine-3-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;6-chloro-2-(cyclobutylamino)pyridine-3-carboxamide;6-chloro-2-(cyclobutylamino)pyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid;methyl 6-chloro-2-(cyclobutylamino)pyridine-3-carboxylate;methyl 2,6-dichloropyridine-3-carboxylate
CID 157504308
[2-(5-Amino-1-methyl-6-oxo-3-pyridinyl)-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;2-chloro-5-(ethoxymethyl)pyridine;6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 157518334
magnesium;sodium;aniline;1-(2-anilino-3-pyridinyl)ethanone;carbanide;2-chloro-N-methoxy-N-methylpyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;1-(2-chloro-3-pyridinyl)ethanone;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-fluorobenzoate;methyl 3-fluoro-4-formylbenzoate;chloride
CID 157575647

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate (CID 158457238) is 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate is CCNC(=O)Nc1cc(Nc2ccc(C(=O)O)cc2)c(C(=O)Nc2cccnc2)cn1.CCNC(=O)Nc1cc(Nc2ccc(C(=O)OCC)cc2)c(C(=O)Nc2cccnc2)cn1.CCOC(=O)c1ccc(Nc2cc(Cl)ncc2C(=O)Nc2cccnc2)cc1.O=C(Nc1cccnc1)c1cnc(Cl)cc1Cl.
What is the InChIKey of 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
The InChIKey is HESKPQWUNMXKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4.C21H20N6O4.C20H17ClN4O3.C11H7Cl2N3O/c1-3-25-23(32)29-20-12-19(27-16-9-7-15(8-10-16)22(31)33-4-2)18(14-26-20)21(30)28-17-6-5-11-24-13-17;1-2-23-21(31)27-18-10-17(25-14-7-5-13(6-8-14)20(29)30)16(12-24-18)19(28)26-15-4-3-9-22-11-15;1-2-28-20(27)13-5-7-14(8-6-13)24-17-10-18(21)23-12-16(17)19(26)25-15-4-3-9-22-11-15;12-9-4-10(13)15-6-8(9)11(17)16-7-2-1-3-14-5-7/h5-14H,3-4H2,1-2H3,(H,28,30)(H3,25,26,27,29,32);3-12H,2H2,1H3,(H,26,28)(H,29,30)(H3,23,24,25,27,31);3-12H,2H2,1H3,(H,23,24)(H,25,26);1-6H,(H,16,17).
What are the key properties of 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate?
4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate has a molecular weight of 1533.85 g/mol, XLogP of 14.44, 23 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-pyridin-3-ylpyridine-3-carboxamide;4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoic acid;ethyl 4-[[2-chloro-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate;ethyl 4-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 158457238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).