[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid

C26H23FN4O5 — CID 22448687

About [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid

[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid (PubChem CID 22448687) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
• PubChem CID: 22448687
• Molecular Formula: C26H23FN4O5
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.17
• IUPAC Name: [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
• SMILES: CC(C)(C)Oc1cc(NC(=O)O)c(NC(=O)CC(=O)c2ccnc(C#N)c2)cc1-c1ccccc1F
• InChI: InChI=1S/C26H23FN4O5/c1-26(2,3)36-23-12-21(31-25(34)35)20(11-18(23)17-6-4-5-7-19(17)27)30-24(33)13-22(32)15-8-9-29-16(10-15)14-28/h4-12,31H,13H2,1-3H3,(H,30,33)(H,34,35)
• InChIKey: ZTTUFDGGLUOMFT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 141.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?

The IUPAC name of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid (CID 22448687) is [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid.

What is the SMILES notation for [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?

The canonical SMILES for [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid is CC(C)(C)Oc1cc(NC(=O)O)c(NC(=O)CC(=O)c2ccnc(C#N)c2)cc1-c1ccccc1F.

What is the InChIKey of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?

The InChIKey is ZTTUFDGGLUOMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-26(2,3)36-23-12-21(31-25(34)35)20(11-18(23)17-6-4-5-7-19(17)27)30-24(33)13-22(32)15-8-9-29-16(10-15)14-28/h4-12,31H,13H2,1-3H3,(H,30,33)(H,34,35).

What are the key properties of [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid?

[2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid has a molecular weight of 490.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-(2-cyano-4-pyridinyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid is sourced from PubChem (CID 22448687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).