3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid

C26H28FN5O4S — CID 167108048

About 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid

3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid (PubChem CID 167108048) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid
• PubChem CID: 167108048
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid
• SMILES: CC(CC(=O)O)c1cccc(N2CC3CN(CC4=C(C=O)CN=C(c5nccs5)N4)CCC3(F)C2=O)c1
• InChI: InChI=1S/C26H28FN5O4S/c1-16(9-22(34)35)17-3-2-4-20(10-17)32-13-19-12-31(7-5-26(19,27)25(32)36)14-21-18(15-33)11-29-23(30-21)24-28-6-8-37-24/h2-4,6,8,10,15-16,19H,5,7,9,11-14H2,1H3,(H,29,30)(H,34,35)
• InChIKey: NEBWHKRHLMTSEQ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 115.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid?

The IUPAC name of 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid (CID 167108048) is 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid.

What is the SMILES notation for 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid?

The canonical SMILES for 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid is CC(CC(=O)O)c1cccc(N2CC3CN(CC4=C(C=O)CN=C(c5nccs5)N4)CCC3(F)C2=O)c1.

What is the InChIKey of 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid?

The InChIKey is NEBWHKRHLMTSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-16(9-22(34)35)17-3-2-4-20(10-17)32-13-19-12-31(7-5-26(19,27)25(32)36)14-21-18(15-33)11-29-23(30-21)24-28-6-8-37-24/h2-4,6,8,10,15-16,19H,5,7,9,11-14H2,1H3,(H,29,30)(H,34,35).

What are the key properties of 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid?

3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid has a molecular weight of 525.61 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[7a-fluoro-5-[[5-formyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]butanoic acid is sourced from PubChem (CID 167108048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).