2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine

C81H75F2N17O11S5 — CID 157049624

IUPAC2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine
SMILESCOn1c(-c2cccnc2)nc2cc(S(C)(=O)=O)ccc21.COn1c(-c2cccnc2)nc2cc(S(C)=O)ccc21.COn1c(-c2cccnc2)nc2cc(SC)ccc21.CSc1ccc([N+](=O)[O-])c(CCc2cccnc2)c1.CSc1ccc2c(c1)nc(-c1cccnc1)n2O.NCc1cccnc1.O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C14H13N3O3S.C14H13N3O2S.C14H13N3OS.C14H14N2O2S.C13H11N3OS.C6H3F2NO2.C6H8N2/c1-20-17-13-6-5-11(21(2,18)19)8-12(13)16-14(17)10-4-3-7-15-9-10;1-19-17-13-6-5-11(20(2)18)8-12(13)16-14(17)10-4-3-7-15-9-10;1-18-17-13-6-5-11(19-2)8-12(13)16-14(17)10-4-3-7-15-9-10;1-19-13-6-7-14(16(17)18)12(9-13)5-4-11-3-2-8-15-10-11;1-18-10-4-5-12-11(7-10)15-13(16(12)17)9-3-2-6-14-8-9;7-4-1-2-6(9(10)11)5(8)3-4;7-4-6-2-1-3-8-5-6/h3-9H,1-2H3;3-9H,1-2H3;3-9H,1-2H3;2-3,6-10H,4-5H2,1H3;2-8,17H,1H3;1-3H;1-3,5H,4,7H2
InChIKeyAAAUUGCBNJKOFN-UHFFFAOYSA-N
MW1660.93 g/mol
LogP15.30
Rot. Bonds18

About 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine

2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine (PubChem CID 157049624) has the molecular formula C81H75F2N17O11S5 and a molecular weight of 1660.93 g/mol. Its IUPAC name is 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine
PubChem CID157049624
Molecular FormulaC81H75F2N17O11S5
Molecular Weight1660.93 g/mol
Exact Mass1659.44
IUPAC Name2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine
SMILESCOn1c(-c2cccnc2)nc2cc(S(C)(=O)=O)ccc21.COn1c(-c2cccnc2)nc2cc(S(C)=O)ccc21.COn1c(-c2cccnc2)nc2cc(SC)ccc21.CSc1ccc([N+](=O)[O-])c(CCc2cccnc2)c1.CSc1ccc2c(c1)nc(-c1cccnc1)n2O.NCc1cccnc1.O=[N+]([O-])c1ccc(F)cc1F
InChIInChI=1S/C14H13N3O3S.C14H13N3O2S.C14H13N3OS.C14H14N2O2S.C13H11N3OS.C6H3F2NO2.C6H8N2/c1-20-17-13-6-5-11(21(2,18)19)8-12(13)16-14(17)10-4-3-7-15-9-10;1-19-17-13-6-5-11(20(2)18)8-12(13)16-14(17)10-4-3-7-15-9-10;1-18-17-13-6-5-11(19-2)8-12(13)16-14(17)10-4-3-7-15-9-10;1-19-13-6-7-14(16(17)18)12(9-13)5-4-11-3-2-8-15-10-11;1-18-10-4-5-12-11(7-10)15-13(16(12)17)9-3-2-6-14-8-9;7-4-1-2-6(9(10)11)5(8)3-4;7-4-6-2-1-3-8-5-6/h3-9H,1-2H3;3-9H,1-2H3;3-9H,1-2H3;2-3,6-10H,4-5H2,1H3;2-8,17H,1H3;1-3H;1-3,5H,4,7H2
InChIKeyAAAUUGCBNJKOFN-UHFFFAOYSA-N
XLogP15.30
TPSA360.05 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.93
LogP ≤ 515.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

3-(1H-benzimidazol-2-yl)-5-(3-methylsulfonylphenyl)pyrazin-2-amine;3-(1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrazin-2-amine;3-(3H-imidazo[4,5-c]pyridin-2-yl)-5-(4-methylsulfonylphenyl)pyrazin-2-amine;3-(4-methyl-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)pyrazin-2-amine;5-(4-methylsulfonylphenyl)-3-[5-(trifluoromethyl)-3H-indol-2-yl]pyrazin-2-amine;molecular hydrogen
CID 160059257
4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfinylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;hydrate
CID 158482929
4-(4-amino-3H-inden-1-yl)-5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)pyrimidin-2-amine;3-(2-chloro-5-fluoropyrimidin-4-yl)-7-nitro-1H-indole;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(4-nitro-3H-inden-1-yl)pyrimidin-2-amine;5-fluoro-N-(2-fluoro-3-methylsulfonylphenyl)-4-(7-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 160758956
5,6-difluoro-2-pyridin-2-yl-1H-benzimidazole;4,5-dimethyl-2-pyridin-2-yl-1H-benzimidazole;5,6-dimethyl-2-pyridin-2-yl-1H-benzimidazole;6-fluoro-2-pyridin-2-yl-1H-benzimidazole;4-methyl-2-pyridin-2-yl-1H-benzimidazole;bis(6-methyl-2-pyridin-2-yl-1H-benzimidazole);6-methylsulfonyl-2-pyridin-2-yl-1H-benzimidazole;(2-pyridin-2-yl-3H-benzimidazol-5-yl)methanethiol
CID 161431331

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine?
The IUPAC name of 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine (CID 157049624) is 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine.
What is the SMILES notation for 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine?
The canonical SMILES for 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine is COn1c(-c2cccnc2)nc2cc(S(C)(=O)=O)ccc21.COn1c(-c2cccnc2)nc2cc(S(C)=O)ccc21.COn1c(-c2cccnc2)nc2cc(SC)ccc21.CSc1ccc([N+](=O)[O-])c(CCc2cccnc2)c1.CSc1ccc2c(c1)nc(-c1cccnc1)n2O.NCc1cccnc1.O=[N+]([O-])c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine?
The InChIKey is AAAUUGCBNJKOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S.C14H13N3O2S.C14H13N3OS.C14H14N2O2S.C13H11N3OS.C6H3F2NO2.C6H8N2/c1-20-17-13-6-5-11(21(2,18)19)8-12(13)16-14(17)10-4-3-7-15-9-10;1-19-17-13-6-5-11(20(2)18)8-12(13)16-14(17)10-4-3-7-15-9-10;1-18-17-13-6-5-11(19-2)8-12(13)16-14(17)10-4-3-7-15-9-10;1-19-13-6-7-14(16(17)18)12(9-13)5-4-11-3-2-8-15-10-11;1-18-10-4-5-12-11(7-10)15-13(16(12)17)9-3-2-6-14-8-9;7-4-1-2-6(9(10)11)5(8)3-4;7-4-6-2-1-3-8-5-6/h3-9H,1-2H3;3-9H,1-2H3;3-9H,1-2H3;2-3,6-10H,4-5H2,1H3;2-8,17H,1H3;1-3H;1-3,5H,4,7H2.
What are the key properties of 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine?
2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine has a molecular weight of 1660.93 g/mol, XLogP of 15.30, 18 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-nitrobenzene;1-hydroxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfanyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfinyl-2-pyridin-3-ylbenzimidazole;1-methoxy-5-methylsulfonyl-2-pyridin-3-ylbenzimidazole;3-[2-(5-methylsulfanyl-2-nitrophenyl)ethyl]pyridine;pyridin-3-ylmethanamine is sourced from PubChem (CID 157049624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).