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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
SMILESCC1(NS(=O)(=O)c2c(Cl)c(C(=O)Nc3cc(F)nc(C#N)c3)n3c2CCCC3)COC1
InChIInChI=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)
InChIKeyLQZWUBZWUMLMTJ-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.20
Rot. Bonds5

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 Name2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
PubChem CID146496660
Molecular FormulaC19H19ClFN5O4S
Molecular Weight467.91 g/mol
Exact Mass467.08
IUPAC Name2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
SMILESCC1(NS(=O)(=O)c2c(Cl)c(C(=O)Nc3cc(F)nc(C#N)c3)n3c2CCCC3)COC1
InChIInChI=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)
InChIKeyLQZWUBZWUMLMTJ-UHFFFAOYSA-N
XLogP2.20
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).

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