N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C27H28ClF3N4O5 — CID 166715431

About N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 166715431) has the molecular formula C27H28ClF3N4O5 and a molecular weight of 580.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]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-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 166715431
• Molecular Formula: C27H28ClF3N4O5
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.17
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C(O)N3CCC34COC4)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C27H28ClF3N4O5/c1-14-19(18-3-2-7-34(18)20(14)22(37)32-15-4-5-17(29)16(28)9-15)21(36)23(38)33-26(10-27(30,31)11-26)24(39)35-8-6-25(35)12-40-13-25/h4-5,9,24,39H,2-3,6-8,10-13H2,1H3,(H,32,37)(H,33,38)
• InChIKey: UOBAIKOAFAKBII-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]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-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 166715431) is N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]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-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]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-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(O)N3CCC34COC4)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-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is UOBAIKOAFAKBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O5/c1-14-19(18-3-2-7-34(18)20(14)22(37)32-15-4-5-17(29)16(28)9-15)21(36)23(38)33-26(10-27(30,31)11-26)24(39)35-8-6-25(35)12-40-13-25/h4-5,9,24,39H,2-3,6-8,10-13H2,1H3,(H,32,37)(H,33,38).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 580.99 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-[hydroxy(6-oxa-1-azaspiro[3.3]heptan-1-yl)methyl]cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 166715431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).