5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide

C32H29FN8O3S — CID 175756536

About 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide

5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide (PubChem CID 175756536) has the molecular formula C32H29FN8O3S and a molecular weight of 624.70 g/mol. Its IUPAC name is 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide
• PubChem CID: 175756536
• Molecular Formula: C32H29FN8O3S
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.21
• IUPAC Name: 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide
• SMILES: O=C(NC1CCNCC1)c1ccc(C#Cc2cc(F)c3c(c2)C(=O)N([C@@H](C(=O)Nc2nccs2)c2ncn4c2CCC4)C3)cn1
• InChI: InChI=1S/C32H29FN8O3S/c33-24-15-20(4-3-19-5-6-25(36-16-19)29(42)38-21-7-9-34-10-8-21)14-22-23(24)17-41(31(22)44)28(30(43)39-32-35-11-13-45-32)27-26-2-1-12-40(26)18-37-27/h5-6,11,13-16,18,21,28,34H,1-2,7-10,12,17H2,(H,38,42)(H,35,39,43)/t28-/m1/s1
• InChIKey: VZWFFAJDCGCIRT-MUUNZHRXSA-N
• XLogP: 3.04
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?

The IUPAC name of 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide (CID 175756536) is 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?

The canonical SMILES for 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide is O=C(NC1CCNCC1)c1ccc(C#Cc2cc(F)c3c(c2)C(=O)N([C@@H](C(=O)Nc2nccs2)c2ncn4c2CCC4)C3)cn1.

What is the InChIKey of 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?

The InChIKey is VZWFFAJDCGCIRT-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H29FN8O3S/c33-24-15-20(4-3-19-5-6-25(36-16-19)29(42)38-21-7-9-34-10-8-21)14-22-23(24)17-41(31(22)44)28(30(43)39-32-35-11-13-45-32)27-26-2-1-12-40(26)18-37-27/h5-6,11,13-16,18,21,28,34H,1-2,7-10,12,17H2,(H,38,42)(H,35,39,43)/t28-/m1/s1.

What are the key properties of 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide?

5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(1R)-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]ethynyl]-N-piperidin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 175756536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).