1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea

C₂₂H₂₆FN₅O₃S — CID 155627816

About 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea

1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea (PubChem CID 155627816) has the molecular formula C₂₂H₂₆FN₅O₃S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
• PubChem CID: 155627816
• Molecular Formula: C₂₂H₂₆FN₅O₃S
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.17
• IUPAC Name: 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
• SMILES: [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)ccn1
• InChI: InChI=1S/C22H26FN5O3S/c1-14(2)18-10-17(23)11-19(16-5-7-25-20(9-16)24-3)21(18)26-22(29)27-32(30,31)13-15-6-8-28(4)12-15/h5,7,9-11,14-15H,6,8,12-13H2,1-2,4H3,(H2,26,27,29)
• InChIKey: GHGHPGQCLBFIOF-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 95.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?

The IUPAC name of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea (CID 155627816) is 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea.

What is the SMILES notation for 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?

The canonical SMILES for 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea is [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)CC2CCN(C)C2)ccn1.

What is the InChIKey of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?

The InChIKey is GHGHPGQCLBFIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-14(2)18-10-17(23)11-19(16-5-7-25-20(9-16)24-3)21(18)26-22(29)27-32(30,31)13-15-6-8-28(4)12-15/h5,7,9-11,14-15H,6,8,12-13H2,1-2,4H3,(H2,26,27,29).

What are the key properties of 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea?

1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea has a molecular weight of 459.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea is sourced from PubChem (CID 155627816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155627816 — identifiers, structure, computed properties (public domain)

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