[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane

C26H34F2N6O5S — CID 144863949

IUPAC[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
SMILESCOC.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(CC)C2(NC)CCN(C=O)CC2)c(O)c1=O
InChIInChI=1S/C24H28F2N6O4S.C2H6O/c1-3-32(24(29-2)6-8-31(13-33)9-7-24)23(36)19-21(35)20(34)16(12-30-19)22(28)37-18(27)10-14-4-5-15(25)11-17(14)26;1-3-2/h4-5,11-13,27-29,35H,3,6-10H2,1-2H3,(H,30,34);1-2H3/b27-18+,28-22-;
InChIKeyMDFHCBGHXLGPLC-WTVHCVMUSA-N
MW580.66 g/mol
LogP2.53
Rot. Bonds8

About [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane

[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane (PubChem CID 144863949) has the molecular formula C26H34F2N6O5S and a molecular weight of 580.66 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
PubChem CID144863949
Molecular FormulaC26H34F2N6O5S
Molecular Weight580.66 g/mol
Exact Mass580.23
IUPAC Name[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane
SMILESCOC.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(CC)C2(NC)CCN(C=O)CC2)c(O)c1=O
InChIInChI=1S/C24H28F2N6O4S.C2H6O/c1-3-32(24(29-2)6-8-31(13-33)9-7-24)23(36)19-21(35)20(34)16(12-30-19)22(28)37-18(27)10-14-4-5-15(25)11-17(14)26;1-3-2/h4-5,11-13,27-29,35H,3,6-10H2,1-2H3,(H,30,34);1-2H3/b27-18+,28-22-;
InChIKeyMDFHCBGHXLGPLC-WTVHCVMUSA-N
XLogP2.53
TPSA162.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

[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
[2-(4-fluorophenyl)ethanimidoyl] 6-[[4-[2-(dimethylamino)-2-oxoethyl]-1-(methylamino)cyclohexyl]-ethylcarbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate
CID 139374748
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-[methyl-[1-(methylamino)-4-[2-[methyl(propan-2-yloxycarbonyl)amino]ethylcarbamoyl]cyclohexyl]carbamoyl]-4-oxo-1H-pyridine-3-carboximidothioate
CID 139374651
[2-(2,4-difluorophenyl)ethanimidoyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;ethane;N-ethyl-N-[5-(2-methoxyethyl)-2-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]formamide
CID 144651266
methyl 7-[C-[2-(2,4-difluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5-hydroxy-1-methyl-4,6-dioxospiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.2.0]heptane]-1'-carboxylate
CID 123903704
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-2,4',6'-trioxospiro[azepane-5,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 144863931
methyl 3-[ethyl(formyl)amino]-3-[[5-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-3-hydroxy-2-methyl-4-oxo-1-pyridinyl]-methylamino]cyclobutane-1-carboxylate
CID 139374877
[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane
CID 144870914
[2-(2,4-difluorophenyl)ethanimidoyl] 5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[6,7-dihydro-5H-1-benzofuran-4,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboximidothioate
CID 123216432
5-N-[(2,4-difluorophenyl)methyl]-3-hydroxy-2-N-methyl-4-oxo-2-N-[3-(4,4,4-trifluorobutylamino)oxolan-3-yl]-1H-pyridine-2,5-dicarboxamide
CID 144870946
N-[(2,4-difluorophenyl)methyl]-6-(3,6-dimethylazepane-1-carbonyl)-5-hydroxy-4-oxo-1H-pyridine-3-carboxamide
CID 155258958
ethyl 7'-[C-[2-(4-fluorophenyl)ethanimidoyl]sulfanylcarbonimidoyl]-5'-hydroxy-1',3'-dimethyl-4',6'-dioxospiro[piperidine-4,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxylate
CID 123162146

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane?
The IUPAC name of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane (CID 144863949) is [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane.
What is the SMILES notation for [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane?
The canonical SMILES for [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane is COC.[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(CC)C2(NC)CCN(C=O)CC2)c(O)c1=O.
What is the InChIKey of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane?
The InChIKey is MDFHCBGHXLGPLC-WTVHCVMUSA-N. The full InChI is InChI=1S/C24H28F2N6O4S.C2H6O/c1-3-32(24(29-2)6-8-31(13-33)9-7-24)23(36)19-21(35)20(34)16(12-30-19)22(28)37-18(27)10-14-4-5-15(25)11-17(14)26;1-3-2/h4-5,11-13,27-29,35H,3,6-10H2,1-2H3,(H,30,34);1-2H3/b27-18+,28-22-;.
What are the key properties of [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane?
[2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane has a molecular weight of 580.66 g/mol, XLogP of 2.53, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)ethanimidoyl] 6-[ethyl-[1-formyl-4-(methylamino)piperidin-4-yl]carbamoyl]-5-hydroxy-4-oxo-1H-pyridine-3-carboximidothioate;methoxymethane is sourced from PubChem (CID 144863949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).