2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide

C23H19FN6O5S — CID 169078992

About 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide

2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide (PubChem CID 169078992) has the molecular formula C23H19FN6O5S and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide
• PubChem CID: 169078992
• Molecular Formula: C23H19FN6O5S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide
• SMILES: C=C(C#N)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1
• InChI: InChI=1S/C23H19FN6O5S/c1-14(9-25)23(31)26-10-16-11-27-30(13-16)12-15-7-18(34-2)21-19(8-15)35-28-22(21)29-36(32,33)20-6-4-3-5-17(20)24/h3-8,11,13H,1,10,12H2,2H3,(H,26,31)(H,28,29)
• InChIKey: SEHVFTILOUUHBK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide (CID 169078992) is 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide is C=C(C#N)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4ccccc4F)noc3c2)c1.

What is the InChIKey of 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide?

The InChIKey is SEHVFTILOUUHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O5S/c1-14(9-25)23(31)26-10-16-11-27-30(13-16)12-15-7-18(34-2)21-19(8-15)35-28-22(21)29-36(32,33)20-6-4-3-5-17(20)24/h3-8,11,13H,1,10,12H2,2H3,(H,26,31)(H,28,29).

What are the key properties of 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide?

2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide has a molecular weight of 510.51 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 169078992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).