2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide

C24H27ClFN5O5S — CID 155278704

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide (PubChem CID 155278704) has the molecular formula C24H27ClFN5O5S and a molecular weight of 552.03 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
• PubChem CID: 155278704
• Molecular Formula: C24H27ClFN5O5S
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.14
• IUPAC Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide
• SMILES: CC1CCC(CC(C)(O)CO)C1NS(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CC2
• InChI: InChI=1S/C24H27ClFN5O5S/c1-13-5-6-14(10-24(2,34)12-32)20(13)30-37(35,36)22-17-4-3-7-31(17)21(19(22)25)23(33)29-15-8-16(11-27)28-18(26)9-15/h3-4,8-9,13-14,20,30,32,34H,5-7,10,12H2,1-2H3,(H,28,29,33)
• InChIKey: SSSOBYOKPSUFSV-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 157.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
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-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide (CID 155278704) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide is CC1CCC(CC(C)(O)CO)C1NS(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CC2.

What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?

The InChIKey is SSSOBYOKPSUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O5S/c1-13-5-6-14(10-24(2,34)12-32)20(13)30-37(35,36)22-17-4-3-7-31(17)21(19(22)25)23(33)29-15-8-16(11-27)28-18(26)9-15/h3-4,8-9,13-14,20,30,32,34H,5-7,10,12H2,1-2H3,(H,28,29,33).

What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide?

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 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-[[2-(2,3-dihydroxy-2-methylpropyl)-5-methylcyclopentyl]sulfamoyl]-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155278704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).