N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H23F2N3O4 — CID 134599126

About N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134599126) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134599126
• Molecular Formula: C21H23F2N3O4
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.17
• IUPAC Name: N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC(C)(C)CO)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
• InChI: InChI=1S/C21H23F2N3O4/c1-11-16(18(28)20(30)25-21(2,3)10-27)15-5-4-8-26(15)17(11)19(29)24-12-6-7-13(22)14(23)9-12/h6-7,9,27H,4-5,8,10H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: ZIIGKRVRFUUPFX-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134599126) is N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC(C)(C)CO)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2.

What is the InChIKey of N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is ZIIGKRVRFUUPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-11-16(18(28)20(30)25-21(2,3)10-27)15-5-4-8-26(15)17(11)19(29)24-12-6-7-13(22)14(23)9-12/h6-7,9,27H,4-5,8,10H2,1-3H3,(H,24,29)(H,25,30).

What are the key properties of N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134599126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).