(2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C33H34F2N6O2S — CID 175690366

About (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175690366) has the molecular formula C33H34F2N6O2S and a molecular weight of 616.74 g/mol. Its IUPAC name is (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 175690366
• Molecular Formula: C33H34F2N6O2S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CCN1CCC(c2ccc(-c3cc4c(c(C(F)F)c3)CN([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4=O)cc2)CC1
• InChI: InChI=1S/C33H34F2N6O2S/c1-2-39-13-9-22(10-14-39)20-5-7-21(8-6-20)23-16-24(30(34)35)26-18-41(32(43)25(26)17-23)29(31(42)38-33-36-11-15-44-33)28-27-4-3-12-40(27)19-37-28/h5-8,11,15-17,19,22,29-30H,2-4,9-10,12-14,18H2,1H3,(H,36,38,42)/t29-/m1/s1
• InChIKey: NUOXGQPLZTZKPZ-GDLZYMKVSA-N
• XLogP: 6.43
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 175690366) is (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is CCN1CCC(c2ccc(-c3cc4c(c(C(F)F)c3)CN([C@@H](C(=O)Nc3nccs3)c3ncn5c3CCC5)C4=O)cc2)CC1.

What is the InChIKey of (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is NUOXGQPLZTZKPZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H34F2N6O2S/c1-2-39-13-9-22(10-14-39)20-5-7-21(8-6-20)23-16-24(30(34)35)26-18-41(32(43)25(26)17-23)29(31(42)38-33-36-11-15-44-33)28-27-4-3-12-40(27)19-37-28/h5-8,11,15-17,19,22,29-30H,2-4,9-10,12-14,18H2,1H3,(H,36,38,42)/t29-/m1/s1.

What are the key properties of (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

(2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 616.74 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[7-(difluoromethyl)-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175690366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).