2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide

C28H33F2N5O2 — CID 174303838

About 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide

2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide (PubChem CID 174303838) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide.

Molecular Properties

• Compound Name: 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide
• PubChem CID: 174303838
• Molecular Formula: C28H33F2N5O2
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide
• SMILES: CCCC1(c2nc(C(=O)N3CCN(c4ccc(CC(=O)C#N)cn4)CC3(C)C)ccc2C)CC(F)(F)C1
• InChI: InChI=1S/C28H33F2N5O2/c1-5-10-27(16-28(29,30)17-27)24-19(2)6-8-22(33-24)25(37)35-12-11-34(18-26(35,3)4)23-9-7-20(15-32-23)13-21(36)14-31/h6-9,15H,5,10-13,16-18H2,1-4H3
• InChIKey: ZGWOJNMCBRVNKU-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 90.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide?

The IUPAC name of 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide (CID 174303838) is 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide.

What is the SMILES notation for 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide?

The canonical SMILES for 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide is CCCC1(c2nc(C(=O)N3CCN(c4ccc(CC(=O)C#N)cn4)CC3(C)C)ccc2C)CC(F)(F)C1.

What is the InChIKey of 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide?

The InChIKey is ZGWOJNMCBRVNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c1-5-10-27(16-28(29,30)17-27)24-19(2)6-8-22(33-24)25(37)35-12-11-34(18-26(35,3)4)23-9-7-20(15-32-23)13-21(36)14-31/h6-9,15H,5,10-13,16-18H2,1-4H3.

What are the key properties of 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide?

2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide has a molecular weight of 509.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide is sourced from PubChem (CID 174303838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).