azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone

C26H33FN6O2S — CID 166880501

About azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone

azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone (PubChem CID 166880501) has the molecular formula C26H33FN6O2S and a molecular weight of 512.66 g/mol. Its IUPAC name is azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone.

Molecular Properties

• Compound Name: azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
• PubChem CID: 166880501
• Molecular Formula: C26H33FN6O2S
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.24
• IUPAC Name: azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone
• SMILES: CS(C)(C)CCOCn1nc(-c2cnc3ccc(F)cn23)c2cnc(C(=O)N3CCCCCC3)cc21
• InChI: InChI=1S/C26H33FN6O2S/c1-36(2,3)13-12-35-18-33-22-14-21(26(34)31-10-6-4-5-7-11-31)28-15-20(22)25(30-33)23-16-29-24-9-8-19(27)17-32(23)24/h8-9,14-17H,4-7,10-13,18H2,1-3H3
• InChIKey: PCYVDNOUIWETRC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone?

The IUPAC name of azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone (CID 166880501) is azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone.

What is the SMILES notation for azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone?

The canonical SMILES for azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone is CS(C)(C)CCOCn1nc(-c2cnc3ccc(F)cn23)c2cnc(C(=O)N3CCCCCC3)cc21.

What is the InChIKey of azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone?

The InChIKey is PCYVDNOUIWETRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2S/c1-36(2,3)13-12-35-18-33-22-14-21(26(34)31-10-6-4-5-7-11-31)28-15-20(22)25(30-33)23-16-29-24-9-8-19(27)17-32(23)24/h8-9,14-17H,4-7,10-13,18H2,1-3H3.

What are the key properties of azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone?

azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone has a molecular weight of 512.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azepan-1-yl-[3-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazolo[4,3-c]pyridin-6-yl]methanone is sourced from PubChem (CID 166880501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).