2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid

C22H24F2N4O4S — CID 67177941

About 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid (PubChem CID 67177941) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
• PubChem CID: 67177941
• Molecular Formula: C22H24F2N4O4S
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)c(F)c2-c2cccnc2F)cn1
• InChI: InChI=1S/C22H24F2N4O4S/c1-14-7-8-16(10-26-14)33(31,32)28-12-15(11-27(21(29)30)13-22(2,3)4)18(23)19(28)17-6-5-9-25-20(17)24/h5-10,12H,11,13H2,1-4H3,(H,29,30)
• InChIKey: INFZMGJTKYXOKX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
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 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?

The IUPAC name of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid (CID 67177941) is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid.

What is the SMILES notation for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?

The canonical SMILES for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)c(F)c2-c2cccnc2F)cn1.

What is the InChIKey of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?

The InChIKey is INFZMGJTKYXOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-14-7-8-16(10-26-14)33(31,32)28-12-15(11-27(21(29)30)13-22(2,3)4)18(23)19(28)17-6-5-9-25-20(17)24/h5-10,12H,11,13H2,1-4H3,(H,29,30).

What are the key properties of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?

2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid has a molecular weight of 478.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67177941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).