2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H23ClFN5O5S — CID 146496302

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 146496302) has the molecular formula C22H23ClFN5O5S and a molecular weight of 523.97 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 146496302
• Molecular Formula: C22H23ClFN5O5S
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.11
• IUPAC Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: N#Cc1cc(NC(=O)c2c(Cl)c(S(=O)(=O)N3C4CCC3CC(O)(CO)C4)c3n2CCC3)cc(F)n1
• InChI: InChI=1S/C22H23ClFN5O5S/c23-18-19(21(31)27-12-6-13(10-25)26-17(24)7-12)28-5-1-2-16(28)20(18)35(33,34)29-14-3-4-15(29)9-22(32,8-14)11-30/h6-7,14-15,30,32H,1-5,8-9,11H2,(H,26,27,31)
• InChIKey: OEDWMPKESIBAPH-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 146496302) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is N#Cc1cc(NC(=O)c2c(Cl)c(S(=O)(=O)N3C4CCC3CC(O)(CO)C4)c3n2CCC3)cc(F)n1.

What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is OEDWMPKESIBAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O5S/c23-18-19(21(31)27-12-6-13(10-25)26-17(24)7-12)28-5-1-2-16(28)20(18)35(33,34)29-14-3-4-15(29)9-22(32,8-14)11-30/h6-7,14-15,30,32H,1-5,8-9,11H2,(H,26,27,31).

What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 523.97 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146496302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).