6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide

C31H31N7O3 — CID 66710613

About 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide

6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide (PubChem CID 66710613) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide
• PubChem CID: 66710613
• Molecular Formula: C31H31N7O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.25
• IUPAC Name: 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)cc5)CC4)nn3)CC2)cc1
• InChI: InChI=1S/C31H31N7O3/c32-19-22-1-3-24(4-2-22)21-37-15-11-25(12-16-37)34-30(39)28-9-10-29(36-35-28)31(40)38-17-13-27(14-18-38)41-26-7-5-23(20-33)6-8-26/h1-10,25,27H,11-18,21H2,(H,34,39)
• InChIKey: BZJYUHBEBJBKFU-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 135.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?

The IUPAC name of 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide (CID 66710613) is 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)cc5)CC4)nn3)CC2)cc1.

What is the InChIKey of 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?

The InChIKey is BZJYUHBEBJBKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/c32-19-22-1-3-24(4-2-22)21-37-15-11-25(12-16-37)34-30(39)28-9-10-29(36-35-28)31(40)38-17-13-27(14-18-38)41-26-7-5-23(20-33)6-8-26/h1-10,25,27H,11-18,21H2,(H,34,39).

What are the key properties of 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide?

6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide has a molecular weight of 549.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 66710613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).