4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C18H20F2N6O3 — CID 130421477

IUPAC4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NC/C(N)=N/N)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H20F2N6O3/c1-8-14(16(27)18(29)23-7-13(21)25-22)9(2)26(3)15(8)17(28)24-10-4-5-11(19)12(20)6-10/h4-6H,7,22H2,1-3H3,(H2,21,25)(H,23,29)(H,24,28)
InChIKeyZQDYXVJGVQXLON-UHFFFAOYSA-N
MW406.39 g/mol
LogP0.70
Rot. Bonds6

About 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 130421477) has the molecular formula C18H20F2N6O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID130421477
Molecular FormulaC18H20F2N6O3
Molecular Weight406.39 g/mol
Exact Mass406.16
IUPAC Name4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NC/C(N)=N/N)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H20F2N6O3/c1-8-14(16(27)18(29)23-7-13(21)25-22)9(2)26(3)15(8)17(28)24-10-4-5-11(19)12(20)6-10/h4-6H,7,22H2,1-3H3,(H2,21,25)(H,23,29)(H,24,28)
InChIKeyZQDYXVJGVQXLON-UHFFFAOYSA-N
XLogP0.70
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
N-(3,4-difluorophenyl)-4-[2-[[1-[2-[2-[3-[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-2,2-bis[2-[2-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 167358918
4-[2-[[1-[14-[amino-[(Z)-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-(methylamino)prop-1-enyl]amino]tetradecyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 146512658
4-[2-[[1-[2-(2-azidoethoxy)ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 146463807
4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 146512633
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
N-(6-fluoro-3-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408508
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(prop-2-ynylsulfamoyl)pyrrole-2-carboxamide
CID 130421398

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 130421477) is 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NC/C(N)=N/N)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is ZQDYXVJGVQXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O3/c1-8-14(16(27)18(29)23-7-13(21)25-22)9(2)26(3)15(8)17(28)24-10-4-5-11(19)12(20)6-10/h4-6H,7,22H2,1-3H3,(H2,21,25)(H,23,29)(H,24,28).
What are the key properties of 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 406.39 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2Z)-2-amino-2-hydrazinylideneethyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 130421477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).