8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

C28H28ClF2N5O2 — CID 144782694

About 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 144782694) has the molecular formula C28H28ClF2N5O2 and a molecular weight of 540.01 g/mol. Its IUPAC name is 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 144782694
• Molecular Formula: C28H28ClF2N5O2
• Molecular Weight: 540.01 g/mol
• Exact Mass: 539.19
• IUPAC Name: 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2c(Cl)cccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C28H28ClF2N5O2/c1-2-24-25(36-13-3-4-23(29)26(36)33-24)27(37)32-18-19-5-7-20(8-6-19)34-14-16-35(17-15-34)21-9-11-22(12-10-21)38-28(30)31/h3-13,28H,2,14-18H2,1H3,(H,32,37)
• InChIKey: YLVRQKXJLLOISX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.01
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 144782694) is 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2c(Cl)cccn2c1C(=O)NCc1ccc(N2CCN(c3ccc(OC(F)F)cc3)CC2)cc1.

What is the InChIKey of 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is YLVRQKXJLLOISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O2/c1-2-24-25(36-13-3-4-23(29)26(36)33-24)27(37)32-18-19-5-7-20(8-6-19)34-14-16-35(17-15-34)21-9-11-22(12-10-21)38-28(30)31/h3-13,28H,2,14-18H2,1H3,(H,32,37).

What are the key properties of 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 540.01 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-[[4-[4-[4-(difluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 144782694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).