1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide

C20H28FN5O4 — CID 74332369

IUPAC1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)CC(CC1CCCCC1)C(=O)N1CC(F)CC1C(=O)Nc1cccnn1
InChIInChI=1S/C20H28FN5O4/c21-16-10-17(19(28)23-18-7-4-8-22-24-18)26(12-16)20(29)15(11-25(30)13-27)9-14-5-2-1-3-6-14/h4,7-8,13-17,30H,1-3,5-6,9-12H2,(H,23,24,28)
InChIKeyZZNKPGCMUNRPIS-UHFFFAOYSA-N
MW421.47 g/mol
LogP1.79
Rot. Bonds8

About 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide

1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide (PubChem CID 74332369) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
PubChem CID74332369
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)CC(CC1CCCCC1)C(=O)N1CC(F)CC1C(=O)Nc1cccnn1
InChIInChI=1S/C20H28FN5O4/c21-16-10-17(19(28)23-18-7-4-8-22-24-18)26(12-16)20(29)15(11-25(30)13-27)9-14-5-2-1-3-6-14/h4,7-8,13-17,30H,1-3,5-6,9-12H2,(H,23,24,28)
InChIKeyZZNKPGCMUNRPIS-UHFFFAOYSA-N
XLogP1.79
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide (CID 74332369) is 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide is O=CN(O)CC(CC1CCCCC1)C(=O)N1CC(F)CC1C(=O)Nc1cccnn1.
What is the InChIKey of 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is ZZNKPGCMUNRPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O4/c21-16-10-17(19(28)23-18-7-4-8-22-24-18)26(12-16)20(29)15(11-25(30)13-27)9-14-5-2-1-3-6-14/h4,7-8,13-17,30H,1-3,5-6,9-12H2,(H,23,24,28).
What are the key properties of 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide?
1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyridazin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 74332369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).