4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide

C35H36N8O2 — CID 174804972

About 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide

4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide (PubChem CID 174804972) has the molecular formula C35H36N8O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide
• PubChem CID: 174804972
• Molecular Formula: C35H36N8O2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.30
• IUPAC Name: 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(n3cccc3C(=O)N3CCN(c4ccc(C#N)cc4)CC3)CC2)cc1.NC(=O)c1ccccn1
• InChI: InChI=1S/C29H30N6O.C6H6N2O/c30-20-23-3-5-25(6-4-23)22-32-14-11-27(12-15-32)35-13-1-2-28(35)29(36)34-18-16-33(17-19-34)26-9-7-24(21-31)8-10-26;7-6(9)5-3-1-2-4-8-5/h1-10,13,27H,11-12,14-19,22H2;1-4H,(H2,7,9)
• InChIKey: DRLURUMUGSAOOP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 135.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide?

The IUPAC name of 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide (CID 174804972) is 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide.

What is the SMILES notation for 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide?

The canonical SMILES for 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(n3cccc3C(=O)N3CCN(c4ccc(C#N)cc4)CC3)CC2)cc1.NC(=O)c1ccccn1.

What is the InChIKey of 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide?

The InChIKey is DRLURUMUGSAOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O.C6H6N2O/c30-20-23-3-5-25(6-4-23)22-32-14-11-27(12-15-32)35-13-1-2-28(35)29(36)34-18-16-33(17-19-34)26-9-7-24(21-31)8-10-26;7-6(9)5-3-1-2-4-8-5/h1-10,13,27H,11-12,14-19,22H2;1-4H,(H2,7,9).

What are the key properties of 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide?

4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide has a molecular weight of 600.73 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-(4-cyanophenyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidin-1-yl]methyl]benzonitrile;pyridine-2-carboxamide is sourced from PubChem (CID 174804972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).