2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide

C19H19ClFN5O4S — CID 146496660

About 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide (PubChem CID 146496660) has the molecular formula C19H19ClFN5O4S and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
• PubChem CID: 146496660
• Molecular Formula: C19H19ClFN5O4S
• Molecular Weight: 467.91 g/mol
• Exact Mass: 467.08
• IUPAC Name: 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
• SMILES: CC1(NS(=O)(=O)c2c(Cl)c(C(=O)Nc3cc(F)nc(C#N)c3)n3c2CCCC3)COC1
• InChI: InChI=1S/C19H19ClFN5O4S/c1-19(9-30-10-19)25-31(28,29)17-13-4-2-3-5-26(13)16(15(17)20)18(27)24-11-6-12(8-22)23-14(21)7-11/h6-7,25H,2-5,9-10H2,1H3,(H,23,24,27)
• InChIKey: LQZWUBZWUMLMTJ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.91
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide?

The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide (CID 146496660) is 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide?

The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide is CC1(NS(=O)(=O)c2c(Cl)c(C(=O)Nc3cc(F)nc(C#N)c3)n3c2CCCC3)COC1.

What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide?

The InChIKey is LQZWUBZWUMLMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O4S/c1-19(9-30-10-19)25-31(28,29)17-13-4-2-3-5-26(13)16(15(17)20)18(27)24-11-6-12(8-22)23-14(21)7-11/h6-7,25H,2-5,9-10H2,1H3,(H,23,24,27).

What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide?

2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide is sourced from PubChem (CID 146496660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).