N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

C31H35ClFN5O2 — CID 163202250

About N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 163202250) has the molecular formula C31H35ClFN5O2 and a molecular weight of 564.11 g/mol. Its IUPAC name is N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 163202250
• Molecular Formula: C31H35ClFN5O2
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCCCOc1ccc(N2CCC(c3ccc(CNC(=O)c4c(CC)nc5ccc(Cl)cn45)cc3F)CC2)nc1
• InChI: InChI=1S/C31H35ClFN5O2/c1-3-5-16-40-24-8-11-28(34-19-24)37-14-12-22(13-15-37)25-9-6-21(17-26(25)33)18-35-31(39)30-27(4-2)36-29-10-7-23(32)20-38(29)30/h6-11,17,19-20,22H,3-5,12-16,18H2,1-2H3,(H,35,39)
• InChIKey: JLUMDUCYQVLDSB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 163202250) is N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCCCOc1ccc(N2CCC(c3ccc(CNC(=O)c4c(CC)nc5ccc(Cl)cn45)cc3F)CC2)nc1.

What is the InChIKey of N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is JLUMDUCYQVLDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O2/c1-3-5-16-40-24-8-11-28(34-19-24)37-14-12-22(13-15-37)25-9-6-21(17-26(25)33)18-35-31(39)30-27(4-2)36-29-10-7-23(32)20-38(29)30/h6-11,17,19-20,22H,3-5,12-16,18H2,1-2H3,(H,35,39).

What are the key properties of N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 564.11 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(5-butoxy-2-pyridinyl)piperidin-4-yl]-3-fluorophenyl]methyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 163202250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).