2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid

C30H33FN6O5 — CID 156505896

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid (PubChem CID 156505896) has the molecular formula C30H33FN6O5 and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid
• PubChem CID: 156505896
• Molecular Formula: C30H33FN6O5
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.25
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)O)c3ncn5c3CCC5)C4)cn2)CC1
• InChI: InChI=1S/C30H33FN6O5/c1-30(2,3)42-29(41)35-11-9-34(10-12-35)24-7-6-18(15-32-24)19-13-20-21(22(31)14-19)16-37(27(20)38)26(28(39)40)25-23-5-4-8-36(23)17-33-25/h6-7,13-15,17,26H,4-5,8-12,16H2,1-3H3,(H,39,40)
• InChIKey: RWUYSWCCBGGFMK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid (CID 156505896) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)O)c3ncn5c3CCC5)C4)cn2)CC1.

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid?

The InChIKey is RWUYSWCCBGGFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O5/c1-30(2,3)42-29(41)35-11-9-34(10-12-35)24-7-6-18(15-32-24)19-13-20-21(22(31)14-19)16-37(27(20)38)26(28(39)40)25-23-5-4-8-36(23)17-33-25/h6-7,13-15,17,26H,4-5,8-12,16H2,1-3H3,(H,39,40).

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid has a molecular weight of 576.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid is sourced from PubChem (CID 156505896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).