N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H24ClFN4O4 — CID 134285231

About N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285231) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285231
• Molecular Formula: C22H24ClFN4O4
• Molecular Weight: 462.91 g/mol
• Exact Mass: 462.15
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n2c1CCC2
• InChI: InChI=1S/C22H24ClFN4O4/c1-11-16(18(29)20(31)27-22(2,3)21(32)25-4)15-6-5-9-28(15)17(11)19(30)26-12-7-8-14(24)13(23)10-12/h7-8,10H,5-6,9H2,1-4H3,(H,25,32)(H,26,30)(H,27,31)
• InChIKey: JDCAEUCJNXMESQ-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.91
LogP ≤ 5	2.61
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-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285231) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n2c1CCC2.

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

The InChIKey is JDCAEUCJNXMESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c1-11-16(18(29)20(31)27-22(2,3)21(32)25-4)15-6-5-9-28(15)17(11)19(30)26-12-7-8-14(24)13(23)10-12/h7-8,10H,5-6,9H2,1-4H3,(H,25,32)(H,26,30)(H,27,31).

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).