N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C24H25ClF2N4O4 — CID 159915399

About N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 159915399) has the molecular formula C24H25ClF2N4O4 and a molecular weight of 506.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 159915399
• Molecular Formula: C24H25ClF2N4O4
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.15
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)c3n2CCC3)CC(F)(F)C1
• InChI: InChI=1S/C24H25ClF2N4O4/c1-12-6-7-14(9-15(12)25)29-20(33)17-13(2)18(31-8-4-5-16(17)31)19(32)21(34)30-23(22(35)28-3)10-24(26,27)11-23/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,28,35)(H,29,33)(H,30,34)
• InChIKey: YMFWBWULWTXGIJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	3.17
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-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 159915399) is N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)c3n2CCC3)CC(F)(F)C1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is YMFWBWULWTXGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4/c1-12-6-7-14(9-15(12)25)29-20(33)17-13(2)18(31-8-4-5-16(17)31)19(32)21(34)30-23(22(35)28-3)10-24(26,27)11-23/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,28,35)(H,29,33)(H,30,34).

What are the key properties of N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

N-(3-chloro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 506.94 g/mol, XLogP of 3.17, 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-methylphenyl)-3-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 159915399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).