2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone

C26H31F2N3O2 — CID 152800226

About 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone

2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone (PubChem CID 152800226) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone
• PubChem CID: 152800226
• Molecular Formula: C26H31F2N3O2
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.24
• IUPAC Name: 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone
• SMILES: Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)C[C@@H]3CC[C@](C)(N)C3(C)C)n2c1
• InChI: InChI=1S/C26H31F2N3O2/c1-15-11-22(33-14-18-19(27)7-6-8-20(18)28)24-30-16(2)23(31(24)13-15)21(32)12-17-9-10-26(5,29)25(17,3)4/h6-8,11,13,17H,9-10,12,14,29H2,1-5H3/t17-,26-/m0/s1
• InChIKey: SNFRKHGBPXFSMS-QLXKLKPCSA-N
• XLogP: 5.53
• TPSA: 69.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone?

The IUPAC name of 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone (CID 152800226) is 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone.

What is the SMILES notation for 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone?

The canonical SMILES for 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone is Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)C[C@@H]3CC[C@](C)(N)C3(C)C)n2c1.

What is the InChIKey of 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone?

The InChIKey is SNFRKHGBPXFSMS-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-15-11-22(33-14-18-19(27)7-6-8-20(18)28)24-30-16(2)23(31(24)13-15)21(32)12-17-9-10-26(5,29)25(17,3)4/h6-8,11,13,17H,9-10,12,14,29H2,1-5H3/t17-,26-/m0/s1.

What are the key properties of 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone?

2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone has a molecular weight of 455.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S)-3-amino-2,2,3-trimethylcyclopentyl]-1-[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridin-3-yl]ethanone is sourced from PubChem (CID 152800226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).