3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

C28H28N8O3 — CID 155286891

About 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155286891) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
• PubChem CID: 155286891
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)/C(C#N)=C/C4CC4)n(N)c3C(N)=O)cc2)c1
• InChI: InChI=1S/C28H28N8O3/c1-16-10-11-32-22(13-16)33-27(38)19-8-6-18(7-9-19)23-24(25(30)37)36(31)26(34-23)21-3-2-12-35(21)28(39)20(15-29)14-17-4-5-17/h6-11,13-14,17,21H,2-5,12,31H2,1H3,(H2,30,37)(H,32,33,38)/b20-14+/t21-/m0/s1
• InChIKey: PLUFAPDQVGGWFV-UKQGIEBLSA-N
• XLogP: 2.84
• TPSA: 173.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?

The IUPAC name of 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide (CID 155286891) is 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide.

What is the SMILES notation for 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?

The canonical SMILES for 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)/C(C#N)=C/C4CC4)n(N)c3C(N)=O)cc2)c1.

What is the InChIKey of 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?

The InChIKey is PLUFAPDQVGGWFV-UKQGIEBLSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-16-10-11-32-22(13-16)33-27(38)19-8-6-18(7-9-19)23-24(25(30)37)36(31)26(34-23)21-3-2-12-35(21)28(39)20(15-29)14-17-4-5-17/h6-11,13-14,17,21H,2-5,12,31H2,1H3,(H2,30,37)(H,32,33,38)/b20-14+/t21-/m0/s1.

What are the key properties of 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide?

3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[(2S)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]pyrrolidin-2-yl]-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).