2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide

C18H14ClF4N5O3S — CID 155278682

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide (PubChem CID 155278682) has the molecular formula C18H14ClF4N5O3S and a molecular weight of 491.85 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
• PubChem CID: 155278682
• Molecular Formula: C18H14ClF4N5O3S
• Molecular Weight: 491.85 g/mol
• Exact Mass: 491.04
• IUPAC Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
• SMILES: CC(NS(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CCC2)C(F)(F)F
• InChI: InChI=1S/C18H14ClF4N5O3S/c1-9(18(21,22)23)27-32(30,31)16-12-4-2-3-5-28(12)15(14(16)19)17(29)26-10-6-11(8-24)25-13(20)7-10/h2,4,6-7,9,27H,3,5H2,1H3,(H,25,26,29)
• InChIKey: PHPKVUYKROXBHL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 116.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.85
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide?

The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide (CID 155278682) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide is CC(NS(=O)(=O)c1c(Cl)c(C(=O)Nc2cc(F)nc(C#N)c2)n2c1C=CCC2)C(F)(F)F.

What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide?

The InChIKey is PHPKVUYKROXBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N5O3S/c1-9(18(21,22)23)27-32(30,31)16-12-4-2-3-5-28(12)15(14(16)19)17(29)26-10-6-11(8-24)25-13(20)7-10/h2,4,6-7,9,27H,3,5H2,1H3,(H,25,26,29).

What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide?

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide has a molecular weight of 491.85 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide is sourced from PubChem (CID 155278682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).