6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

C29H25N5O4 — CID 122534313

About 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (PubChem CID 122534313) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
• PubChem CID: 122534313
• Molecular Formula: C29H25N5O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.19
• IUPAC Name: 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
• SMILES: N#C/C(=C\C1CC1)C(=O)N1C[C@@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C29H25N5O4/c30-15-19(14-18-6-7-18)29(36)34-17-24-25(34)16-33(24)26-13-12-23(27(31)35)28(32-26)38-22-10-8-21(9-11-22)37-20-4-2-1-3-5-20/h1-5,8-14,18,24-25H,6-7,16-17H2,(H2,31,35)/b19-14+/t24-,25?/m1/s1
• InChIKey: WNTAMULUYVVTPC-ZHFIYYECSA-N
• XLogP: 4.02
• TPSA: 121.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?

The IUPAC name of 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide (CID 122534313) is 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?

The canonical SMILES for 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is N#C/C(=C\C1CC1)C(=O)N1C[C@@H]2C1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1.

What is the InChIKey of 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?

The InChIKey is WNTAMULUYVVTPC-ZHFIYYECSA-N. The full InChI is InChI=1S/C29H25N5O4/c30-15-19(14-18-6-7-18)29(36)34-17-24-25(34)16-33(24)26-13-12-23(27(31)35)28(32-26)38-22-10-8-21(9-11-22)37-20-4-2-1-3-5-20/h1-5,8-14,18,24-25H,6-7,16-17H2,(H2,31,35)/b19-14+/t24-,25?/m1/s1.

What are the key properties of 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide?

6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-5-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]-2,5-diazabicyclo[2.2.0]hexan-2-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 122534313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).