2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone

C31H29FN4O2 — CID 157191279

About 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone

2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone (PubChem CID 157191279) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
• PubChem CID: 157191279
• Molecular Formula: C31H29FN4O2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.23
• IUPAC Name: 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
• SMILES: C=C1CC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CN1Cc1c(F)cccc1OC
• InChI: InChI=1S/C31H29FN4O2/c1-20-6-7-21(17-36(20)19-26-27(32)4-3-5-29(26)38-2)14-28(37)22-8-9-23-16-34-31(25(23)15-22)24-10-11-30-33-12-13-35(30)18-24/h3-5,8-13,15,18,21H,1,6-7,14,16-17,19H2,2H3/t21-/m0/s1
• InChIKey: FFCMZJYKSRLDCI-NRFANRHFSA-N
• XLogP: 5.83
• TPSA: 59.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone?

The IUPAC name of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone (CID 157191279) is 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone.

What is the SMILES notation for 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone?

The canonical SMILES for 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone is C=C1CC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)CN1Cc1c(F)cccc1OC.

What is the InChIKey of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone?

The InChIKey is FFCMZJYKSRLDCI-NRFANRHFSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-20-6-7-21(17-36(20)19-26-27(32)4-3-5-29(26)38-2)14-28(37)22-8-9-23-16-34-31(25(23)15-22)24-10-11-30-33-12-13-35(30)18-24/h3-5,8-13,15,18,21H,1,6-7,14,16-17,19H2,2H3/t21-/m0/s1.

What are the key properties of 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone?

2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone has a molecular weight of 508.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methylidenepiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone is sourced from PubChem (CID 157191279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).