2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine

C₆₁H₆₃F₃N₁₀O₆ — CID 126614081

About 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine

2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine (PubChem CID 126614081) has the molecular formula C₆₁H₆₃F₃N₁₀O₆ and a molecular weight of 1089.23 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine
• PubChem CID: 126614081
• Molecular Formula: C₆₁H₆₃F₃N₁₀O₆
• Molecular Weight: 1089.23 g/mol
• Exact Mass: 1088.49
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine
• SMILES: FC1CCN(c2ccn3cc(-c4ccc5c(c4)OCO5)nc3c2)CC1.FCCC1CCN(c2ccn3cc(-c4ccc5c(c4)OCCO5)nc3c2)CC1.FCCN1CCN(c2ccn3cc(-c4ccc5c(c4)OCO5)nc3c2)CC1
• InChI: InChI=1S/C22H24FN3O2.C20H21FN4O2.C19H18FN3O2/c23-7-3-16-4-8-25(9-5-16)18-6-10-26-15-19(24-22(26)14-18)17-1-2-20-21(13-17)28-12-11-27-20;21-4-6-23-7-9-24(10-8-23)16-3-5-25-13-17(22-20(25)12-16)15-1-2-18-19(11-15)27-14-26-18;20-14-3-6-22(7-4-14)15-5-8-23-11-16(21-19(23)10-15)13-1-2-17-18(9-13)25-12-24-17/h1-2,6,10,13-16H,3-5,7-9,11-12H2;1-3,5,11-13H,4,6-10,14H2;1-2,5,8-11,14H,3-4,6-7,12H2
• InChIKey: ZWURLUVQDYAYBV-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 120.24 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.23
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine (CID 126614081) is 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine is FC1CCN(c2ccn3cc(-c4ccc5c(c4)OCO5)nc3c2)CC1.FCCC1CCN(c2ccn3cc(-c4ccc5c(c4)OCCO5)nc3c2)CC1.FCCN1CCN(c2ccn3cc(-c4ccc5c(c4)OCO5)nc3c2)CC1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine?

The InChIKey is ZWURLUVQDYAYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2.C20H21FN4O2.C19H18FN3O2/c23-7-3-16-4-8-25(9-5-16)18-6-10-26-15-19(24-22(26)14-18)17-1-2-20-21(13-17)28-12-11-27-20;21-4-6-23-7-9-24(10-8-23)16-3-5-25-13-17(22-20(25)12-16)15-1-2-18-19(11-15)27-14-26-18;20-14-3-6-22(7-4-14)15-5-8-23-11-16(21-19(23)10-15)13-1-2-17-18(9-13)25-12-24-17/h1-2,6,10,13-16H,3-5,7-9,11-12H2;1-3,5,11-13H,4,6-10,14H2;1-2,5,8-11,14H,3-4,6-7,12H2.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine?

2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine has a molecular weight of 1089.23 g/mol, XLogP of 10.84, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]imidazo[1,2-a]pyridine;2-(1,3-benzodioxol-5-yl)-7-(4-fluoropiperidin-1-yl)imidazo[1,2-a]pyridine;2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[4-(2-fluoroethyl)piperidin-1-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 126614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126614081 — identifiers, structure, computed properties (public domain)

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