[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

C28H34F2N6O3S — CID 123556807

IUPAC[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
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])C1=CN2C(C(=O)C1)C(=O)N(C)C1(CCC(C(=O)NC3(C)CC3)CC1)N2C
InChIInChI=1S/C28H34F2N6O3S/c1-27(10-11-27)33-25(38)16-6-8-28(9-7-16)34(2)26(39)23-21(37)12-18(15-36(23)35(28)3)24(32)40-22(31)13-17-4-5-19(29)14-20(17)30/h4-5,14-16,23,31-32H,6-13H2,1-3H3,(H,33,38)/b31-22+,32-24-
InChIKeyFKJWMWAFQBAHFS-URNURFNSSA-N
MW572.68 g/mol
LogP3.60
Rot. Bonds5

About [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

[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 (PubChem CID 123556807) has the molecular formula C28H34F2N6O3S and a molecular weight of 572.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123556807
Molecular FormulaC28H34F2N6O3S
Molecular Weight572.68 g/mol
Exact Mass572.24
IUPAC Name[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
SMILES[H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])C1=CN2C(C(=O)C1)C(=O)N(C)C1(CCC(C(=O)NC3(C)CC3)CC1)N2C
InChIInChI=1S/C28H34F2N6O3S/c1-27(10-11-27)33-25(38)16-6-8-28(9-7-16)34(2)26(39)23-21(37)12-18(15-36(23)35(28)3)24(32)40-22(31)13-17-4-5-19(29)14-20(17)30/h4-5,14-16,23,31-32H,6-13H2,1-3H3,(H,33,38)/b31-22+,32-24-
InChIKeyFKJWMWAFQBAHFS-URNURFNSSA-N
XLogP3.60
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
[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-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
[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-(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
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
1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one
CID 115275550
[2-(2,4-difluorophenyl)ethanimidoyl] 6-formyl-5-methoxy-4-oxopyran-3-carboximidothioate;methoxyethane
CID 144870914
1-cyclopropyl-2-(2,4-difluorophenyl)ethanone
CID 23138773
1-[(2,4-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65394534

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\S/C(Cc1ccc(F)cc1F)=N/[H])C1=CN2C(C(=O)C1)C(=O)N(C)C1(CCC(C(=O)NC3(C)CC3)CC1)N2C.
What is the InChIKey of [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?
The InChIKey is FKJWMWAFQBAHFS-URNURFNSSA-N. The full InChI is InChI=1S/C28H34F2N6O3S/c1-27(10-11-27)33-25(38)16-6-8-28(9-7-16)34(2)26(39)23-21(37)12-18(15-36(23)35(28)3)24(32)40-22(31)13-17-4-5-19(29)14-20(17)30/h4-5,14-16,23,31-32H,6-13H2,1-3H3,(H,33,38)/b31-22+,32-24-.
What are the key properties of [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?
[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 has a molecular weight of 572.68 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123556807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).