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

C44H42Cl2F6N6O8 — CID 134285227

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

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285227) has the molecular formula C44H42Cl2F6N6O8 and a molecular weight of 967.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285227
• Molecular Formula: C44H42Cl2F6N6O8
• Molecular Weight: 967.75 g/mol
• Exact Mass: 966.23
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(CO)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cc1c(C(=O)C(=O)NC2(CO)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/2C22H21ClF3N3O4/c2*1-11-16(18(31)20(33)28-21(10-30)8-22(25,26)9-21)15-3-2-6-29(15)17(11)19(32)27-12-4-5-14(24)13(23)7-12/h2*4-5,7,30H,2-3,6,8-10H2,1H3,(H,27,32)(H,28,33)
• InChIKey: AQGJDVFHSVMFRG-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 200.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285227) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(CO)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.Cc1c(C(=O)C(=O)NC2(CO)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

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

The InChIKey is AQGJDVFHSVMFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21ClF3N3O4/c2*1-11-16(18(31)20(33)28-21(10-30)8-22(25,26)9-21)15-3-2-6-29(15)17(11)19(32)27-12-4-5-14(24)13(23)7-12/h2*4-5,7,30H,2-3,6,8-10H2,1H3,(H,27,32)(H,28,33).

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

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 967.75 g/mol, XLogP of 6.49, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).