2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C30H30N6O2 — CID 142326158

About 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 142326158) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• PubChem CID: 142326158
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• SMILES: C/C(=C\c1ccc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)cc1)c1ccccc1
• InChI: InChI=1S/C30H30N6O2/c1-20(22-6-4-3-5-7-22)14-21-8-10-23(11-9-21)30(38)36-13-12-26(19-36)34-29(37)27-15-24(16-32-28(27)31)25-17-33-35(2)18-25/h3-11,14-18,26H,12-13,19H2,1-2H3,(H2,31,32)(H,34,37)/b20-14+/t26-/m1/s1
• InChIKey: OPCDTWGYRHCVRL-OGDGDXASSA-N
• XLogP: 4.27
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 142326158) is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is C/C(=C\c1ccc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)cc1)c1ccccc1.

What is the InChIKey of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

The InChIKey is OPCDTWGYRHCVRL-OGDGDXASSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-20(22-6-4-3-5-7-22)14-21-8-10-23(11-9-21)30(38)36-13-12-26(19-36)34-29(37)27-15-24(16-32-28(27)31)25-17-33-35(2)18-25/h3-11,14-18,26H,12-13,19H2,1-2H3,(H2,31,32)(H,34,37)/b20-14+/t26-/m1/s1.

What are the key properties of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?

2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-[(E)-2-phenylprop-1-enyl]benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 142326158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).