4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one

C27H25F2N3O4 — CID 160533091

About 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one

4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one (PubChem CID 160533091) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one
• PubChem CID: 160533091
• Molecular Formula: C27H25F2N3O4
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.18
• IUPAC Name: 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one
• SMILES: Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)CC(CN)c3ccc4c(c3)OCO4)n2c1
• InChI: InChI=1S/C27H25F2N3O4/c1-15-8-25(34-13-19-20(28)4-3-5-21(19)29)27-31-16(2)26(32(27)12-15)22(33)9-18(11-30)17-6-7-23-24(10-17)36-14-35-23/h3-8,10,12,18H,9,11,13-14,30H2,1-2H3
• InChIKey: QVUOPTFRWCMJRD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one?

The IUPAC name of 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one (CID 160533091) is 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one.

What is the SMILES notation for 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one?

The canonical SMILES for 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one is Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)CC(CN)c3ccc4c(c3)OCO4)n2c1.

What is the InChIKey of 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one?

The InChIKey is QVUOPTFRWCMJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-15-8-25(34-13-19-20(28)4-3-5-21(19)29)27-31-16(2)26(32(27)12-15)22(33)9-18(11-30)17-6-7-23-24(10-17)36-14-35-23/h3-8,10,12,18H,9,11,13-14,30H2,1-2H3.

What are the key properties of 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one?

4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one has a molecular weight of 493.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(1,3-benzodioxol-5-yl)-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 160533091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).