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

C32H31Cl2FN6O2S — CID 150631487

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

2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 150631487) has the molecular formula C32H31Cl2FN6O2S and a molecular weight of 653.61 g/mol. Its IUPAC name is 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 150631487
• Molecular Formula: C32H31Cl2FN6O2S
• Molecular Weight: 653.61 g/mol
• Exact Mass: 652.16
• IUPAC Name: 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CCN1CCC(c2ccc(-c3cc(Cl)c4c(c3Cl)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3C[C@@H](F)C5)C4)cc2)CC1
• InChI: InChI=1S/C32H31Cl2FN6O2S/c1-2-39-10-7-19(8-11-39)18-3-5-20(6-4-18)22-14-24(33)23-16-41(31(43)26(23)27(22)34)29(30(42)38-32-36-9-12-44-32)28-25-13-21(35)15-40(25)17-37-28/h3-6,9,12,14,17,19,21,29H,2,7-8,10-11,13,15-16H2,1H3,(H,36,38,42)/t21-,29?/m1/s1
• InChIKey: IXZBJHKOCKZEBE-QYWNIODHSA-N
• XLogP: 6.74
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 150631487) is 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is CCN1CCC(c2ccc(-c3cc(Cl)c4c(c3Cl)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3C[C@@H](F)C5)C4)cc2)CC1.

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

The InChIKey is IXZBJHKOCKZEBE-QYWNIODHSA-N. The full InChI is InChI=1S/C32H31Cl2FN6O2S/c1-2-39-10-7-19(8-11-39)18-3-5-20(6-4-18)22-14-24(33)23-16-41(31(43)26(23)27(22)34)29(30(42)38-32-36-9-12-44-32)28-25-13-21(35)15-40(25)17-37-28/h3-6,9,12,14,17,19,21,29H,2,7-8,10-11,13,15-16H2,1H3,(H,36,38,42)/t21-,29?/m1/s1.

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

2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 653.61 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-dichloro-5-[4-(1-ethylpiperidin-4-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 150631487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).