Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate

C₃₁H₃₁F₃N₂O₄ — CID 149087703

About Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate

Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate (PubChem CID 149087703) has the molecular formula C₃₁H₃₁F₃N₂O₄ and a molecular weight of 552.59 g/mol. Its IUPAC name is tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate
• PubChem CID: 149087703
• Molecular Formula: C₃₁H₃₁F₃N₂O₄
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.22
• IUPAC Name: tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate
• SMILES: Cc1nc2c(OCc3ccccc3F)cccn2c1C(=O)CC(CCC(=O)OC(C)(C)C)c1ccc(F)c(F)c1
• InChI: InChI=1S/C31H31F3N2O4/c1-19-29(36-15-7-10-27(30(36)35-19)39-18-22-8-5-6-9-23(22)32)26(37)17-21(12-14-28(38)40-31(2,3)4)20-11-13-24(33)25(34)16-20/h5-11,13,15-16,21H,12,14,17-18H2,1-4H3
• InChIKey: QROQZHHHKHQFTL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate?

The IUPAC name of Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate (CID 149087703) is tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate.

What is the SMILES notation for Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate?

The canonical SMILES for Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate is Cc1nc2c(OCc3ccccc3F)cccn2c1C(=O)CC(CCC(=O)OC(C)(C)C)c1ccc(F)c(F)c1.

What is the InChIKey of Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate?

The InChIKey is QROQZHHHKHQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-19-29(36-15-7-10-27(30(36)35-19)39-18-22-8-5-6-9-23(22)32)26(37)17-21(12-14-28(38)40-31(2,3)4)20-11-13-24(33)25(34)16-20/h5-11,13,15-16,21H,12,14,17-18H2,1-4H3.

What are the key properties of Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate?

Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate has a molecular weight of 552.59 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-(3,4-difluorophenyl)-6-[8-[(2-fluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-6-oxohexanoate is sourced from PubChem (CID 149087703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 149087703 — identifiers, structure, computed properties (public domain)

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