N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide

C31H28F2N4O5S — CID 146496155

About N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide

N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide (PubChem CID 146496155) has the molecular formula C31H28F2N4O5S and a molecular weight of 606.65 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide
• PubChem CID: 146496155
• Molecular Formula: C31H28F2N4O5S
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.17
• IUPAC Name: N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(S(=O)(=O)N2C3CCC2CC(O)(c2cc(-c4ccccc4)on2)C3)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CC=C2
• InChI: InChI=1S/C31H28F2N4O5S/c1-18-28(30(38)34-20-9-12-23(32)24(33)14-20)36-13-5-8-25(36)29(18)43(40,41)37-21-10-11-22(37)17-31(39,16-21)27-15-26(42-35-27)19-6-3-2-4-7-19/h2-9,12,14-15,21-22,39H,10-11,13,16-17H2,1H3,(H,34,38)
• InChIKey: BCNDWMDTRUUJOT-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide (CID 146496155) is N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide is Cc1c(S(=O)(=O)N2C3CCC2CC(O)(c2cc(-c4ccccc4)on2)C3)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CC=C2.

What is the InChIKey of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide?

The InChIKey is BCNDWMDTRUUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5S/c1-18-28(30(38)34-20-9-12-23(32)24(33)14-20)36-13-5-8-25(36)29(18)43(40,41)37-21-10-11-22(37)17-31(39,16-21)27-15-26(42-35-27)19-6-3-2-4-7-19/h2-9,12,14-15,21-22,39H,10-11,13,16-17H2,1H3,(H,34,38).

What are the key properties of N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide?

N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 5.21, 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-[[3-hydroxy-3-(5-phenyl-1,2-oxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-2-methyl-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146496155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).