N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide

C21H23F4N5O4S — CID 156647682

About N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide (PubChem CID 156647682) has the molecular formula C21H23F4N5O4S and a molecular weight of 517.51 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide
• PubChem CID: 156647682
• Molecular Formula: C21H23F4N5O4S
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide
• SMILES: CCNC(=O)C(=O)N1CCC(NS(=O)c2cn(C)c(C(=O)Nc3ccc(F)c(F)c3)c2F)C(F)C1
• InChI: InChI=1S/C21H23F4N5O4S/c1-3-26-20(32)21(33)30-7-6-15(14(24)9-30)28-35(34)16-10-29(2)18(17(16)25)19(31)27-11-4-5-12(22)13(23)8-11/h4-5,8,10,14-15,28H,3,6-7,9H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: ZXAGHAQXNGETEF-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide (CID 156647682) is N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide is CCNC(=O)C(=O)N1CCC(NS(=O)c2cn(C)c(C(=O)Nc3ccc(F)c(F)c3)c2F)C(F)C1.

What is the InChIKey of N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide?

The InChIKey is ZXAGHAQXNGETEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O4S/c1-3-26-20(32)21(33)30-7-6-15(14(24)9-30)28-35(34)16-10-29(2)18(17(16)25)19(31)27-11-4-5-12(22)13(23)8-11/h4-5,8,10,14-15,28H,3,6-7,9H2,1-2H3,(H,26,32)(H,27,31).

What are the key properties of N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide?

N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 156647682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).