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

C23H22ClF3N4O5 — CID 134285039

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

(6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285039) has the molecular formula C23H22ClF3N4O5 and a molecular weight of 526.90 g/mol. Its IUPAC name is (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285039
• Molecular Formula: C23H22ClF3N4O5
• Molecular Weight: 526.90 g/mol
• Exact Mass: 526.12
• IUPAC Name: (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@@H](O)C3)CC(F)(F)C1
• InChI: InChI=1S/C23H22ClF3N4O5/c1-10-16(18(33)20(35)30-22(21(36)28-2)8-23(26,27)9-22)15-6-12(32)7-31(15)17(10)19(34)29-11-3-4-14(25)13(24)5-11/h3-5,12,32H,6-9H2,1-2H3,(H,28,36)(H,29,34)(H,30,35)/t12-/m1/s1
• InChIKey: OUQDBMFYGKYAOQ-GFCCVEGCSA-N
• XLogP: 1.97
• TPSA: 129.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.90
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285039) is (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@@H](O)C3)CC(F)(F)C1.

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

The InChIKey is OUQDBMFYGKYAOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22ClF3N4O5/c1-10-16(18(33)20(35)30-22(21(36)28-2)8-23(26,27)9-22)15-6-12(32)7-31(15)17(10)19(34)29-11-3-4-14(25)13(24)5-11/h3-5,12,32H,6-9H2,1-2H3,(H,28,36)(H,29,34)(H,30,35)/t12-/m1/s1.

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

(6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 526.90 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-6-hydroxy-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).