4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid

C33H37FN6O3S — CID 175410811

About 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid

4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid (PubChem CID 175410811) has the molecular formula C33H37FN6O3S and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid
• PubChem CID: 175410811
• Molecular Formula: C33H37FN6O3S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.26
• IUPAC Name: 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid
• SMILES: CC(C)(C)C1=CSC(c2ncn3c2CCC3)(N2Cc3c(F)cc(-c4ccc(CN5CCNCC5)cc4)cc3C2=O)N1C(=O)O
• InChI: InChI=1S/C33H37FN6O3S/c1-32(2,3)28-19-44-33(40(28)31(42)43,29-27-5-4-12-38(27)20-36-29)39-18-25-24(30(39)41)15-23(16-26(25)34)22-8-6-21(7-9-22)17-37-13-10-35-11-14-37/h6-9,15-16,19-20,35H,4-5,10-14,17-18H2,1-3H3,(H,42,43)
• InChIKey: SIQANDZNAXKJSN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid?

The IUPAC name of 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid (CID 175410811) is 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid.

What is the SMILES notation for 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid?

The canonical SMILES for 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid is CC(C)(C)C1=CSC(c2ncn3c2CCC3)(N2Cc3c(F)cc(-c4ccc(CN5CCNCC5)cc4)cc3C2=O)N1C(=O)O.

What is the InChIKey of 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid?

The InChIKey is SIQANDZNAXKJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3S/c1-32(2,3)28-19-44-33(40(28)31(42)43,29-27-5-4-12-38(27)20-36-29)39-18-25-24(30(39)41)15-23(16-26(25)34)22-8-6-21(7-9-22)17-37-13-10-35-11-14-37/h6-9,15-16,19-20,35H,4-5,10-14,17-18H2,1-3H3,(H,42,43).

What are the key properties of 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid?

4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid has a molecular weight of 616.76 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-isoindol-2-yl]-1,3-thiazole-3-carboxylic acid is sourced from PubChem (CID 175410811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).