[1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate

C34H45FN4O2 — CID 70127036

About [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate

[1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate (PubChem CID 70127036) has the molecular formula C34H45FN4O2 and a molecular weight of 560.76 g/mol. Its IUPAC name is [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate.

Molecular Properties

• Compound Name: [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate
• PubChem CID: 70127036
• Molecular Formula: C34H45FN4O2
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.35
• IUPAC Name: [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate
• SMILES: CCC(=O)OC1(N2CC(CN3CCC(c4cnc5cc(C(C)(C)C)ccn45)CC3)C(c3cccc(F)c3)C2)CCC1
• InChI: InChI=1S/C34H45FN4O2/c1-5-32(40)41-34(13-7-14-34)38-22-26(29(23-38)25-8-6-9-28(35)18-25)21-37-15-10-24(11-16-37)30-20-36-31-19-27(33(2,3)4)12-17-39(30)31/h6,8-9,12,17-20,24,26,29H,5,7,10-11,13-16,21-23H2,1-4H3
• InChIKey: IVIZROYJSYCQKL-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate?

The IUPAC name of [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate (CID 70127036) is [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate.

What is the SMILES notation for [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate?

The canonical SMILES for [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate is CCC(=O)OC1(N2CC(CN3CCC(c4cnc5cc(C(C)(C)C)ccn45)CC3)C(c3cccc(F)c3)C2)CCC1.

What is the InChIKey of [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate?

The InChIKey is IVIZROYJSYCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O2/c1-5-32(40)41-34(13-7-14-34)38-22-26(29(23-38)25-8-6-9-28(35)18-25)21-37-15-10-24(11-16-37)30-20-36-31-19-27(33(2,3)4)12-17-39(30)31/h6,8-9,12,17-20,24,26,29H,5,7,10-11,13-16,21-23H2,1-4H3.

What are the key properties of [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate?

[1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate has a molecular weight of 560.76 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4-(7-tert-butylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]cyclobutyl] propanoate is sourced from PubChem (CID 70127036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).