2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine

C50H51Cl5F4N6O10S2 — CID 162216194

IUPAC2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine
SMILESCCOC(=O)c1cc(F)c(Cl)nc1Cl.CCOC(=O)c1cc(F)c(SCC)nc1Cl.CCOC(=O)c1cc(F)c(SCC)nc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.O=C(O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C18H21FN2O3S.C10H11ClFNO2S.C8H6Cl2FNO2.C8H11NO.C6H2Cl2FNO2/c1-4-24-18(22)14-10-15(19)17(25-5-2)21-16(14)20-11-12-6-8-13(23-3)9-7-12;1-3-15-10(14)6-5-7(12)9(16-4-2)13-8(6)11;1-2-14-8(13)4-3-5(11)7(10)12-6(4)9;1-10-8-4-2-7(6-9)3-5-8;7-4-2(6(11)12)1-3(9)5(8)10-4/h6-10H,4-5,11H2,1-3H3,(H,20,21);5H,3-4H2,1-2H3;3H,2H2,1H3;2-5H,6,9H2,1H3;1H,(H,11,12)
InChIKeyZTMNZYMPSQHLLZ-UHFFFAOYSA-N
MW1213.38 g/mol
LogP13.38
Rot. Bonds17

About 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine

2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine (PubChem CID 162216194) has the molecular formula C50H51Cl5F4N6O10S2 and a molecular weight of 1213.38 g/mol. Its IUPAC name is 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine
PubChem CID162216194
Molecular FormulaC50H51Cl5F4N6O10S2
Molecular Weight1213.38 g/mol
Exact Mass1210.15
IUPAC Name2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine
SMILESCCOC(=O)c1cc(F)c(Cl)nc1Cl.CCOC(=O)c1cc(F)c(SCC)nc1Cl.CCOC(=O)c1cc(F)c(SCC)nc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.O=C(O)c1cc(F)c(Cl)nc1Cl
InChIInChI=1S/C18H21FN2O3S.C10H11ClFNO2S.C8H6Cl2FNO2.C8H11NO.C6H2Cl2FNO2/c1-4-24-18(22)14-10-15(19)17(25-5-2)21-16(14)20-11-12-6-8-13(23-3)9-7-12;1-3-15-10(14)6-5-7(12)9(16-4-2)13-8(6)11;1-2-14-8(13)4-3-5(11)7(10)12-6(4)9;1-10-8-4-2-7(6-9)3-5-8;7-4-2(6(11)12)1-3(9)5(8)10-4/h6-10H,4-5,11H2,1-3H3,(H,20,21);5H,3-4H2,1-2H3;3H,2H2,1H3;2-5H,6,9H2,1H3;1H,(H,11,12)
InChIKeyZTMNZYMPSQHLLZ-UHFFFAOYSA-N
XLogP13.38
TPSA224.27 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.38
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine?
The IUPAC name of 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine (CID 162216194) is 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine.
What is the SMILES notation for 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine?
The canonical SMILES for 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine is CCOC(=O)c1cc(F)c(Cl)nc1Cl.CCOC(=O)c1cc(F)c(SCC)nc1Cl.CCOC(=O)c1cc(F)c(SCC)nc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.O=C(O)c1cc(F)c(Cl)nc1Cl.
What is the InChIKey of 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine?
The InChIKey is ZTMNZYMPSQHLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S.C10H11ClFNO2S.C8H6Cl2FNO2.C8H11NO.C6H2Cl2FNO2/c1-4-24-18(22)14-10-15(19)17(25-5-2)21-16(14)20-11-12-6-8-13(23-3)9-7-12;1-3-15-10(14)6-5-7(12)9(16-4-2)13-8(6)11;1-2-14-8(13)4-3-5(11)7(10)12-6(4)9;1-10-8-4-2-7(6-9)3-5-8;7-4-2(6(11)12)1-3(9)5(8)10-4/h6-10H,4-5,11H2,1-3H3,(H,20,21);5H,3-4H2,1-2H3;3H,2H2,1H3;2-5H,6,9H2,1H3;1H,(H,11,12).
What are the key properties of 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine?
2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine has a molecular weight of 1213.38 g/mol, XLogP of 13.38, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-5-fluoropyridine-3-carboxylic acid;ethyl 2-chloro-6-ethylsulfanyl-5-fluoropyridine-3-carboxylate;ethyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;ethyl 6-ethylsulfanyl-5-fluoro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;(4-methoxyphenyl)methanamine is sourced from PubChem (CID 162216194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).