N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C21H21ClF2IN3O3S — CID 140738792

About N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 140738792) has the molecular formula C21H21ClF2IN3O3S and a molecular weight of 595.84 g/mol. Its IUPAC name is N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 140738792
• Molecular Formula: C21H21ClF2IN3O3S
• Molecular Weight: 595.84 g/mol
• Exact Mass: 595.00
• IUPAC Name: N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: CC1C(F)CC(C(=O)NCc2cc(Cl)nc(C3CC3)c2I)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H21ClF2IN3O3S/c1-11-16(24)9-17(28(11)32(30,31)15-6-4-14(23)5-7-15)21(29)26-10-13-8-18(22)27-20(19(13)25)12-2-3-12/h4-8,11-12,16-17H,2-3,9-10H2,1H3,(H,26,29)
• InChIKey: HTEVVSIIAXZTGK-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.84
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 140738792) is N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is CC1C(F)CC(C(=O)NCc2cc(Cl)nc(C3CC3)c2I)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The InChIKey is HTEVVSIIAXZTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2IN3O3S/c1-11-16(24)9-17(28(11)32(30,31)15-6-4-14(23)5-7-15)21(29)26-10-13-8-18(22)27-20(19(13)25)12-2-3-12/h4-8,11-12,16-17H,2-3,9-10H2,1H3,(H,26,29).

What are the key properties of N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 595.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-2-cyclopropyl-3-iodo-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140738792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).