[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C21H22F2N4O4S — CID 67396898

About [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67396898) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
• PubChem CID: 67396898
• Molecular Formula: C21H22F2N4O4S
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.13
• IUPAC Name: [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
• SMILES: CC(C)(C)C(Cc1cn(S(=O)(=O)c2ccccn2)c(-c2cccnc2F)c1F)NC(=O)O
• InChI: InChI=1S/C21H22F2N4O4S/c1-21(2,3)15(26-20(28)29)11-13-12-27(32(30,31)16-8-4-5-9-24-16)18(17(13)22)14-7-6-10-25-19(14)23/h4-10,12,15,26H,11H2,1-3H3,(H,28,29)
• InChIKey: MJPMXEYXARILEM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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 [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?

The IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 67396898) is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?

The canonical SMILES for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cn(S(=O)(=O)c2ccccn2)c(-c2cccnc2F)c1F)NC(=O)O.

What is the InChIKey of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?

The InChIKey is MJPMXEYXARILEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(2,3)15(26-20(28)29)11-13-12-27(32(30,31)16-8-4-5-9-24-16)18(17(13)22)14-7-6-10-25-19(14)23/h4-10,12,15,26H,11H2,1-3H3,(H,28,29).

What are the key properties of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?

[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 464.49 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67396898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).