N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C31H28F2N4O3S — CID 146496255

About N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 146496255) has the molecular formula C31H28F2N4O3S and a molecular weight of 574.65 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 146496255
• Molecular Formula: C31H28F2N4O3S
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(SN2C3CCC34C2CC4(O)c2cc(-c3ccccc3)on2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
• InChI: InChI=1S/C31H28F2N4O3S/c1-17-27(29(38)34-19-9-10-20(32)21(33)14-19)36-13-5-8-22(36)28(17)41-37-25-11-12-30(25)26(37)16-31(30,39)24-15-23(40-35-24)18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,25-26,39H,5,8,11-13,16H2,1H3,(H,34,38)
• InChIKey: CAPVOCGSHURNJM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 146496255) is N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(SN2C3CCC34C2CC4(O)c2cc(-c3ccccc3)on2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2.

What is the InChIKey of N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is CAPVOCGSHURNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O3S/c1-17-27(29(38)34-19-9-10-20(32)21(33)14-19)36-13-5-8-22(36)28(17)41-37-25-11-12-30(25)26(37)16-31(30,39)24-15-23(40-35-24)18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,25-26,39H,5,8,11-13,16H2,1H3,(H,34,38).

What are the key properties of N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 574.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-1-[[2-hydroxy-2-(5-phenyl-1,2-oxazol-3-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]sulfanyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146496255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).