2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C33H33F3N4O3 — CID 158981603

About 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 158981603) has the molecular formula C33H33F3N4O3 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
• PubChem CID: 158981603
• Molecular Formula: C33H33F3N4O3
• Molecular Weight: 590.65 g/mol
• Exact Mass: 590.25
• IUPAC Name: 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
• SMILES: COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)N1CC(F)(F)C1
• InChI: InChI=1S/C33H33F3N4O3/c1-20-12-23(10-11-37-20)31-25-14-22(7-8-24(25)15-38-31)29(41)13-21-6-9-28(32(42)40-18-33(35,36)19-40)39(16-21)17-26-27(34)4-3-5-30(26)43-2/h3-5,7-8,10-12,14,21,28H,6,9,13,15-19H2,1-2H3/t21-,28-/m0/s1
• InChIKey: JPBNHRVABFHKQW-KMRXNPHXSA-N
• XLogP: 5.22
• TPSA: 75.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The IUPAC name of 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 158981603) is 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

What is the SMILES notation for 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The canonical SMILES for 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)N1CC(F)(F)C1.

What is the InChIKey of 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

The InChIKey is JPBNHRVABFHKQW-KMRXNPHXSA-N. The full InChI is InChI=1S/C33H33F3N4O3/c1-20-12-23(10-11-37-20)31-25-14-22(7-8-24(25)15-38-31)29(41)13-21-6-9-28(32(42)40-18-33(35,36)19-40)39(16-21)17-26-27(34)4-3-5-30(26)43-2/h3-5,7-8,10-12,14,21,28H,6,9,13,15-19H2,1-2H3/t21-,28-/m0/s1.

What are the key properties of 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?

2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 590.65 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 158981603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).