[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate

C25H26F2N6O5S — CID 137167216

IUPAC[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(C)C2(NC)CCc3c(O)[nH]c(O)c3C2)c(O)c1=O
InChIInChI=1S/C25H26F2N6O5S/c1-30-25(6-5-13-14(9-25)23(37)32-22(13)36)33(2)24(38)18-20(35)19(34)15(10-31-18)21(29)39-17(28)7-11-3-4-12(26)8-16(11)27/h3-4,8,10,28-30,32,35-37H,5-7,9H2,1-2H3,(H,31,34)/b28-17+,29-21-
InChIKeyJHGQSPGMTPPACZ-USQFPBAQSA-N
MW560.58 g/mol
LogP2.55
Rot. Bonds6

About [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate

[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate (PubChem CID 137167216) has the molecular formula C25H26F2N6O5S and a molecular weight of 560.58 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
PubChem CID137167216
Molecular FormulaC25H26F2N6O5S
Molecular Weight560.58 g/mol
Exact Mass560.17
IUPAC Name[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(C)C2(NC)CCc3c(O)[nH]c(O)c3C2)c(O)c1=O
InChIInChI=1S/C25H26F2N6O5S/c1-30-25(6-5-13-14(9-25)23(37)32-22(13)36)33(2)24(38)18-20(35)19(34)15(10-31-18)21(29)39-17(28)7-11-3-4-12(26)8-16(11)27/h3-4,8,10,28-30,32,35-37H,5-7,9H2,1-2H3,(H,31,34)/b28-17+,29-21-
InChIKeyJHGQSPGMTPPACZ-USQFPBAQSA-N
XLogP2.55
TPSA189.38 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 52.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
The IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate (CID 137167216) is [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate.
What is the SMILES notation for [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
The canonical SMILES for [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate is [H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(C)C2(NC)CCc3c(O)[nH]c(O)c3C2)c(O)c1=O.
What is the InChIKey of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
The InChIKey is JHGQSPGMTPPACZ-USQFPBAQSA-N. The full InChI is InChI=1S/C25H26F2N6O5S/c1-30-25(6-5-13-14(9-25)23(37)32-22(13)36)33(2)24(38)18-20(35)19(34)15(10-31-18)21(29)39-17(28)7-11-3-4-12(26)8-16(11)27/h3-4,8,10,28-30,32,35-37H,5-7,9H2,1-2H3,(H,31,34)/b28-17+,29-21-.
What are the key properties of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate?
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate has a molecular weight of 560.58 g/mol, XLogP of 2.55, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)ethanimidoyl] 6-[[1,3-dihydroxy-5-(methylamino)-2,4,6,7-tetrahydroisoindol-5-yl]-methylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate is sourced from PubChem (CID 137167216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).