2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C34H32F4N6O6S — CID 156506058

About 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 156506058) has the molecular formula C34H32F4N6O6S and a molecular weight of 728.73 g/mol. Its IUPAC name is 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 156506058
• Molecular Formula: C34H32F4N6O6S
• Molecular Weight: 728.73 g/mol
• Exact Mass: 728.20
• IUPAC Name: 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CN1CCC(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1
• InChI: InChI=1S/C32H31FN6O4S.C2HF3O2/c33-25-15-22(20-5-3-19(4-6-20)21-7-11-37(12-8-21)17-27(40)41)14-23-24(25)16-39(31(23)43)29(30(42)36-32-34-9-13-44-32)28-26-2-1-10-38(26)18-35-28;3-2(4,5)1(6)7/h3-6,9,13-15,18,21,29H,1-2,7-8,10-12,16-17H2,(H,40,41)(H,34,36,42);(H,6,7)
• InChIKey: BMADXORMOLGWHS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 157.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.73
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 156506058) is 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCC(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cc2)CC1.

What is the InChIKey of 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BMADXORMOLGWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4S.C2HF3O2/c33-25-15-22(20-5-3-19(4-6-20)21-7-11-37(12-8-21)17-27(40)41)14-23-24(25)16-39(31(23)43)29(30(42)36-32-34-9-13-44-32)28-26-2-1-10-38(26)18-35-28;3-2(4,5)1(6)7/h3-6,9,13-15,18,21,29H,1-2,7-8,10-12,16-17H2,(H,40,41)(H,34,36,42);(H,6,7).

What are the key properties of 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?

2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 728.73 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156506058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).