6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine
C54H55Cl3F3N13O3S2 — CID 158817588
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine
SMILESCNC(=O)c1cnc(Cl)cc1Cl.CNC(=O)c1cnc(Cl)cc1Nc1cccc(F)c1C.CNC(=O)c1cnc(Nc2cc(SC)ccn2)cc1Nc1cccc(F)c1C.CSc1ccnc(N)c1.Cc1c(N)cccc1F
InChIInChI=1S/C20H20FN5OS.C14H13ClFN3O.C7H6Cl2N2O.C7H8FN.C6H8N2S/c1-12-15(21)5-4-6-16(12)25-17-10-19(24-11-14(17)20(27)22-2)26-18-9-13(28-3)7-8-23-18;1-8-10(16)4-3-5-11(8)19-12-6-13(15)18-7-9(12)14(20)17-2;1-10-7(12)4-3-11-6(9)2-5(4)8;1-5-6(8)3-2-4-7(5)9;1-9-5-2-3-8-6(7)4-5/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26);3-7H,1-2H3,(H,17,20)(H,18,19);2-3H,1H3,(H,10,12);2-4H,9H2,1H3;2-4H,1H3,(H2,7,8)
InChIKeyIVLOSTCJMGKVGM-UHFFFAOYSA-N
MW1161.61 g/mol
LogP12.63
Rot. Bonds11
About 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine
6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine (PubChem CID 158817588) has the molecular formula C54H55Cl3F3N13O3S2 and a molecular weight of 1161.61 g/mol. Its IUPAC name is 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine.
Molecular Properties
| Compound Name | 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine |
|---|---|
| PubChem CID | 158817588 |
| Molecular Formula | C54H55Cl3F3N13O3S2 |
| Molecular Weight | 1161.61 g/mol |
| Exact Mass | 1159.30 |
| IUPAC Name | 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine |
| SMILES | CNC(=O)c1cnc(Cl)cc1Cl.CNC(=O)c1cnc(Cl)cc1Nc1cccc(F)c1C.CNC(=O)c1cnc(Nc2cc(SC)ccn2)cc1Nc1cccc(F)c1C.CSc1ccnc(N)c1.Cc1c(N)cccc1F |
| InChI | InChI=1S/C20H20FN5OS.C14H13ClFN3O.C7H6Cl2N2O.C7H8FN.C6H8N2S/c1-12-15(21)5-4-6-16(12)25-17-10-19(24-11-14(17)20(27)22-2)26-18-9-13(28-3)7-8-23-18;1-8-10(16)4-3-5-11(8)19-12-6-13(15)18-7-9(12)14(20)17-2;1-10-7(12)4-3-11-6(9)2-5(4)8;1-5-6(8)3-2-4-7(5)9;1-9-5-2-3-8-6(7)4-5/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26);3-7H,1-2H3,(H,17,20)(H,18,19);2-3H,1H3,(H,10,12);2-4H,9H2,1H3;2-4H,1H3,(H2,7,8) |
| InChIKey | IVLOSTCJMGKVGM-UHFFFAOYSA-N |
| XLogP | 12.63 |
| TPSA | 239.88 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1161.61 |
| LogP ≤ 5 | 12.63 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine?
The IUPAC name of 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine (CID 158817588) is 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine.
What is the SMILES notation for 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine?
The canonical SMILES for 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine is CNC(=O)c1cnc(Cl)cc1Cl.CNC(=O)c1cnc(Cl)cc1Nc1cccc(F)c1C.CNC(=O)c1cnc(Nc2cc(SC)ccn2)cc1Nc1cccc(F)c1C.CSc1ccnc(N)c1.Cc1c(N)cccc1F.
What is the InChIKey of 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine?
The InChIKey is IVLOSTCJMGKVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS.C14H13ClFN3O.C7H6Cl2N2O.C7H8FN.C6H8N2S/c1-12-15(21)5-4-6-16(12)25-17-10-19(24-11-14(17)20(27)22-2)26-18-9-13(28-3)7-8-23-18;1-8-10(16)4-3-5-11(8)19-12-6-13(15)18-7-9(12)14(20)17-2;1-10-7(12)4-3-11-6(9)2-5(4)8;1-5-6(8)3-2-4-7(5)9;1-9-5-2-3-8-6(7)4-5/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26);3-7H,1-2H3,(H,17,20)(H,18,19);2-3H,1H3,(H,10,12);2-4H,9H2,1H3;2-4H,1H3,(H2,7,8).
What are the key properties of 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine?
6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine has a molecular weight of 1161.61 g/mol, XLogP of 12.63, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-fluoro-2-methylanilino)-N-methylpyridine-3-carboxamide;4,6-dichloro-N-methylpyridine-3-carboxamide;3-fluoro-2-methylaniline;4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide;4-methylsulfanylpyridin-2-amine is sourced from PubChem (CID 158817588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158817588 — identifiers, structure, computed properties (public domain)
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