N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide

C33H35F2N7O2 — CID 170771107

About N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide

N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170771107) has the molecular formula C33H35F2N7O2 and a molecular weight of 599.69 g/mol. Its IUPAC name is N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170771107
• Molecular Formula: C33H35F2N7O2
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.28
• IUPAC Name: N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCNCC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)ccn2c1
• InChI: InChI=1S/C33H35F2N7O2/c1-2-44-26-18-27(31-23(19-36)7-12-42(31)21-26)24-3-6-30(38-20-24)41-13-8-33(9-14-41,22-40-15-10-37-11-16-40)39-32(43)28-17-25(34)4-5-29(28)35/h3-7,12,17-18,20-21,37H,2,8-11,13-16,22H2,1H3,(H,39,43)
• InChIKey: GLJYQSOKPSRNNI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 97.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide?

The IUPAC name of N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide (CID 170771107) is N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide?

The canonical SMILES for N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCNCC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)ccn2c1.

What is the InChIKey of N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is GLJYQSOKPSRNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N7O2/c1-2-44-26-18-27(31-23(19-36)7-12-42(31)21-26)24-3-6-30(38-20-24)41-13-8-33(9-14-41,22-40-15-10-37-11-16-40)39-32(43)28-17-25(34)4-5-29(28)35/h3-7,12,17-18,20-21,37H,2,8-11,13-16,22H2,1H3,(H,39,43).

What are the key properties of N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide?

N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 599.69 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(1-cyano-6-ethoxyindolizin-8-yl)-2-pyridinyl]-4-(piperazin-1-ylmethyl)piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170771107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).