2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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

C32H30ClF2N7O2S — CID 151531851

About 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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 151531851) has the molecular formula C32H30ClF2N7O2S and a molecular weight of 650.16 g/mol. Its IUPAC name is 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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: 151531851
• Molecular Formula: C32H30ClF2N7O2S
• Molecular Weight: 650.16 g/mol
• Exact Mass: 649.18
• IUPAC Name: 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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: O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)N1Cc2c(Cl)cc(-c3ccc(N4CCN(C5CC5)CC4)c(F)c3)cc2C1=O
• InChI: InChI=1S/C32H30ClF2N7O2S/c33-24-12-19(18-1-4-26(25(35)13-18)40-8-6-39(7-9-40)21-2-3-21)11-22-23(24)16-42(31(22)44)29(30(43)38-32-36-5-10-45-32)28-27-14-20(34)15-41(27)17-37-28/h1,4-5,10-13,17,20-21,29H,2-3,6-9,14-16H2,(H,36,38,43)/t20-,29?/m1/s1
• InChIKey: PWQJOMYKMAZCCA-CUXXENAFSA-N
• XLogP: 5.31
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.16
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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 151531851) is 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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 O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)N1Cc2c(Cl)cc(-c3ccc(N4CCN(C5CC5)CC4)c(F)c3)cc2C1=O.

What is the InChIKey of 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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 PWQJOMYKMAZCCA-CUXXENAFSA-N. The full InChI is InChI=1S/C32H30ClF2N7O2S/c33-24-12-19(18-1-4-26(25(35)13-18)40-8-6-39(7-9-40)21-2-3-21)11-22-23(24)16-42(31(22)44)29(30(43)38-32-36-5-10-45-32)28-27-14-20(34)15-41(27)17-37-28/h1,4-5,10-13,17,20-21,29H,2-3,6-9,14-16H2,(H,36,38,43)/t20-,29?/m1/s1.

What are the key properties of 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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 650.16 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]-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 151531851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).