4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid

C30H34N8O2 — CID 129024084

About 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid (PubChem CID 129024084) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid
• PubChem CID: 129024084
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccnc(N2CCCC2)c1)C(C)C
• InChI: InChI=1S/C30H34N8O2/c1-19(2)28(32)27-23(21-5-6-25(34-18-21)38-13-8-20(17-31)9-14-38)16-24(30(39)40)36-29(27)35-22-7-10-33-26(15-22)37-11-3-4-12-37/h5-7,10,15-16,18-20,32H,3-4,8-9,11-14H2,1-2H3,(H,39,40)(H,33,35,36)/b32-28+
• InChIKey: GSHQPODUMCCSJL-VEWQFJOQSA-N
• XLogP: 5.34
• TPSA: 142.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?

The IUPAC name of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid (CID 129024084) is 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)O)nc1Nc1ccnc(N2CCCC2)c1)C(C)C.

What is the InChIKey of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?

The InChIKey is GSHQPODUMCCSJL-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-19(2)28(32)27-23(21-5-6-25(34-18-21)38-13-8-20(17-31)9-14-38)16-24(30(39)40)36-29(27)35-22-7-10-33-26(15-22)37-11-3-4-12-37/h5-7,10,15-16,18-20,32H,3-4,8-9,11-14H2,1-2H3,(H,39,40)(H,33,35,36)/b32-28+.

What are the key properties of 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid?

4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid has a molecular weight of 538.66 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[(2-pyrrolidin-1-yl-4-pyridinyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 129024084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).