[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

C31H41F2N7O6S — CID 139374651

IUPAC[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
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(C)C2(NC)CCC(C(=O)NCCN(C)C(=O)OC(C)C)CC2)c(O)c1=O
InChIInChI=1S/C31H41F2N7O6S/c1-17(2)46-30(45)39(4)13-12-37-28(43)18-8-10-31(36-3,11-9-18)40(5)29(44)24-26(42)25(41)21(16-38-24)27(35)47-23(34)14-19-6-7-20(32)15-22(19)33/h6-7,15-18,34-36,42H,8-14H2,1-5H3,(H,37,43)(H,38,41)/b34-23+,35-27-
InChIKeyMGIJYDRRGOTAFI-LGXSTYQTSA-N
MW677.78 g/mol
LogP3.41
Rot. Bonds11

About [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

[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 (PubChem CID 139374651) has the molecular formula C31H41F2N7O6S and a molecular weight of 677.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139374651
Molecular FormulaC31H41F2N7O6S
Molecular Weight677.78 g/mol
Exact Mass677.28
IUPAC Name[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
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(C)C2(NC)CCC(C(=O)NCCN(C)C(=O)OC(C)C)CC2)c(O)c1=O
InChIInChI=1S/C31H41F2N7O6S/c1-17(2)46-30(45)39(4)13-12-37-28(43)18-8-10-31(36-3,11-9-18)40(5)29(44)24-26(42)25(41)21(16-38-24)27(35)47-23(34)14-19-6-7-20(32)15-22(19)33/h6-7,15-18,34-36,42H,8-14H2,1-5H3,(H,37,43)(H,38,41)/b34-23+,35-27-
InChIKeyMGIJYDRRGOTAFI-LGXSTYQTSA-N
XLogP3.41
TPSA191.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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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-(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
[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-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
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
[2-(2,4-difluorophenyl)ethanimidoyl] 1,3-dimethyl-4'-[(1-methylcyclopropyl)carbamoyl]-4,5-dioxospiro[4a,6-dihydropyrido[2,1-f][1,2,4]triazine-2,1'-cyclohexane]-7-carboximidothioate
CID 123556807
[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
[1-amino-2-(4-fluorophenyl)ethyl] 5-hydroxy-6-methyl-4-oxo-1H-pyridine-3-carboximidothioate;(1S)-4-[formyl(methyl)amino]-N,N,2-trimethyl-4-(methylamino)cyclohexane-1-carboxamide
CID 144651320
[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-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-hydroxy-N-methyl-N-[1-(methylamino)-4-[(1-methylcyclopropyl)carbamoyl]cyclohexyl]-4-oxo-1H-pyridin-1-ium-2-carboxamide
CID 144651429

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])c1c[nH]c(C(=O)N(C)C2(NC)CCC(C(=O)NCCN(C)C(=O)OC(C)C)CC2)c(O)c1=O.
What is the InChIKey of [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?
The InChIKey is MGIJYDRRGOTAFI-LGXSTYQTSA-N. The full InChI is InChI=1S/C31H41F2N7O6S/c1-17(2)46-30(45)39(4)13-12-37-28(43)18-8-10-31(36-3,11-9-18)40(5)29(44)24-26(42)25(41)21(16-38-24)27(35)47-23(34)14-19-6-7-20(32)15-22(19)33/h6-7,15-18,34-36,42H,8-14H2,1-5H3,(H,37,43)(H,38,41)/b34-23+,35-27-.
What are the key properties of [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?
[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 has a molecular weight of 677.78 g/mol, XLogP of 3.41, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139374651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).