4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide

C39H39ClN8O2 — CID 118154926

About 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide

4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide (PubChem CID 118154926) has the molecular formula C39H39ClN8O2 and a molecular weight of 687.25 g/mol. Its IUPAC name is 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 118154926
• Molecular Formula: C39H39ClN8O2
• Molecular Weight: 687.25 g/mol
• Exact Mass: 686.29
• IUPAC Name: 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2cccnn2)c1
• InChI: InChI=1S/C39H39ClN8O2/c40-35-10-9-30(23-34(35)36-7-3-17-43-46-36)39(50)44-32-12-18-47(19-13-32)26-27-8-11-37(42-24-27)48-20-14-33(15-21-48)45-38(49)29-5-1-4-28(22-29)31-6-2-16-41-25-31/h1-11,16-17,22-25,32-33H,12-15,18-21,26H2,(H,44,50)(H,45,49)
• InChIKey: ZZDKAORISGZWCS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.25
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide (CID 118154926) is 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(Cl)c(-c2cccnn2)c1.

What is the InChIKey of 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

The InChIKey is ZZDKAORISGZWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN8O2/c40-35-10-9-30(23-34(35)36-7-3-17-43-46-36)39(50)44-32-12-18-47(19-13-32)26-27-8-11-37(42-24-27)48-20-14-33(15-21-48)45-38(49)29-5-1-4-28(22-29)31-6-2-16-41-25-31/h1-11,16-17,22-25,32-33H,12-15,18-21,26H2,(H,44,50)(H,45,49).

What are the key properties of 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?

4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 687.25 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 118154926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).