2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide

C31H28N8O2 — CID 56654434

About 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide

2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide (PubChem CID 56654434) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide
• PubChem CID: 56654434
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)Nc4cnn(Cc5ccc(C#N)cc5)c4)cn3)CC2)cc1
• InChI: InChI=1S/C31H28N8O2/c32-15-22-1-5-24(6-2-22)19-38-13-11-27(12-14-38)36-31(41)29-10-9-26(17-34-29)30(40)37-28-18-35-39(21-28)20-25-7-3-23(16-33)4-8-25/h1-10,17-18,21,27H,11-14,19-20H2,(H,36,41)(H,37,40)
• InChIKey: YHEKUCFWUXSDKM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 139.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide?

The IUPAC name of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide (CID 56654434) is 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide?

The canonical SMILES for 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)Nc4cnn(Cc5ccc(C#N)cc5)c4)cn3)CC2)cc1.

What is the InChIKey of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide?

The InChIKey is YHEKUCFWUXSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c32-15-22-1-5-24(6-2-22)19-38-13-11-27(12-14-38)36-31(41)29-10-9-26(17-34-29)30(40)37-28-18-35-39(21-28)20-25-7-3-23(16-33)4-8-25/h1-10,17-18,21,27H,11-14,19-20H2,(H,36,41)(H,37,40).

What are the key properties of 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide?

2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide has a molecular weight of 544.62 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-N-[1-[(4-cyanophenyl)methyl]pyrazol-4-yl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 56654434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).