2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C28H36N8O — CID 171480454

About 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480454) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• PubChem CID: 171480454
• Molecular Formula: C28H36N8O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.30
• IUPAC Name: 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
• SMILES: CC[C@H]1CN(C(C)c2nc3ccccc3n2CC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
• InChI: InChI=1S/C28H36N8O/c1-6-20-17-36(24-15-26(37)32(5)25-18-33(14-13-29)31-27(24)25)21(7-2)16-35(20)19(4)28-30-22-11-9-10-12-23(22)34(28)8-3/h9-12,15,18-21H,6-8,14,16-17H2,1-5H3/t19?,20-,21+/m1/s1
• InChIKey: KFPHTYIEIPKJQE-JUODMZLFSA-N
• XLogP: 4.07
• TPSA: 87.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480454) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2nc3ccccc3n2CC)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.

What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

The InChIKey is KFPHTYIEIPKJQE-JUODMZLFSA-N. The full InChI is InChI=1S/C28H36N8O/c1-6-20-17-36(24-15-26(37)32(5)25-18-33(14-13-29)31-27(24)25)21(7-2)16-35(20)19(4)28-30-22-11-9-10-12-23(22)34(28)8-3/h9-12,15,18-21H,6-8,14,16-17H2,1-5H3/t19?,20-,21+/m1/s1.

What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?

2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 500.65 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-(1-ethylbenzimidazol-2-yl)ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).