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6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride

C51H56Cl6F3N9O7S3 — CID 158539061

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
SMILESCCCCCNc1ccc(C(=O)Nc2ccc(F)cc2)cn1.COCCCN.Nc1ccc(F)cc1.O=C(Cl)c1ccc(Cl)nc1.O=C(Nc1ccc(F)cc1)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.O=S(Cl)Cl.S.S
InChIInChI=1S/C17H20FN3O.C12H8ClFN2O.C6H3Cl2NO.C6H4ClNO2.C6H6FN.C4H11NO.Cl2OS.2H2S/c1-2-3-4-11-19-16-10-5-13(12-20-16)17(22)21-15-8-6-14(18)7-9-15;13-11-6-1-8(7-15-11)12(17)16-10-4-2-9(14)3-5-10;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10;7-5-1-3-6(8)4-2-5;1-6-4-2-3-5;1-4(2)3;;/h5-10,12H,2-4,11H2,1H3,(H,19,20)(H,21,22);1-7H,(H,16,17);1-3H;1-3H,(H,9,10);1-4H,8H2;2-5H2,1H3;;2*1H2
InChIKeyHOHKCRZBIJMUMZ-UHFFFAOYSA-N
MW1272.98 g/mol
LogP13.41
Rot. Bonds14

About 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride

6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride (PubChem CID 158539061) has the molecular formula C51H56Cl6F3N9O7S3 and a molecular weight of 1272.98 g/mol. Its IUPAC name is 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride.

Molecular Properties

Compound Name6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
PubChem CID158539061
Molecular FormulaC51H56Cl6F3N9O7S3
Molecular Weight1272.98 g/mol
Exact Mass1269.15
IUPAC Name6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
SMILESCCCCCNc1ccc(C(=O)Nc2ccc(F)cc2)cn1.COCCCN.Nc1ccc(F)cc1.O=C(Cl)c1ccc(Cl)nc1.O=C(Nc1ccc(F)cc1)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.O=S(Cl)Cl.S.S
InChIInChI=1S/C17H20FN3O.C12H8ClFN2O.C6H3Cl2NO.C6H4ClNO2.C6H6FN.C4H11NO.Cl2OS.2H2S/c1-2-3-4-11-19-16-10-5-13(12-20-16)17(22)21-15-8-6-14(18)7-9-15;13-11-6-1-8(7-15-11)12(17)16-10-4-2-9(14)3-5-10;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10;7-5-1-3-6(8)4-2-5;1-6-4-2-3-5;1-4(2)3;;/h5-10,12H,2-4,11H2,1H3,(H,19,20)(H,21,22);1-7H,(H,16,17);1-3H;1-3H,(H,9,10);1-4H,8H2;2-5H2,1H3;;2*1H2
InChIKeyHOHKCRZBIJMUMZ-UHFFFAOYSA-N
XLogP13.41
TPSA254.50 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001272.98
LogP ≤ 513.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride?
The IUPAC name of 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride (CID 158539061) is 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride.
What is the SMILES notation for 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride?
The canonical SMILES for 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride is CCCCCNc1ccc(C(=O)Nc2ccc(F)cc2)cn1.COCCCN.Nc1ccc(F)cc1.O=C(Cl)c1ccc(Cl)nc1.O=C(Nc1ccc(F)cc1)c1ccc(Cl)nc1.O=C(O)c1ccc(Cl)nc1.O=S(Cl)Cl.S.S.
What is the InChIKey of 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride?
The InChIKey is HOHKCRZBIJMUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O.C12H8ClFN2O.C6H3Cl2NO.C6H4ClNO2.C6H6FN.C4H11NO.Cl2OS.2H2S/c1-2-3-4-11-19-16-10-5-13(12-20-16)17(22)21-15-8-6-14(18)7-9-15;13-11-6-1-8(7-15-11)12(17)16-10-4-2-9(14)3-5-10;7-5-2-1-4(3-9-5)6(8)10;7-5-2-1-4(3-8-5)6(9)10;7-5-1-3-6(8)4-2-5;1-6-4-2-3-5;1-4(2)3;;/h5-10,12H,2-4,11H2,1H3,(H,19,20)(H,21,22);1-7H,(H,16,17);1-3H;1-3H,(H,9,10);1-4H,8H2;2-5H2,1H3;;2*1H2.
What are the key properties of 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride?
6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride has a molecular weight of 1272.98 g/mol, XLogP of 13.41, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-fluorophenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;4-fluoroaniline;N-(4-fluorophenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride is sourced from PubChem (CID 158539061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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