3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid

C28H33F3N6O4S — CID 163283894

About 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid

3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 163283894) has the molecular formula C28H33F3N6O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 163283894
• Molecular Formula: C28H33F3N6O4S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.22
• IUPAC Name: 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CC(C)(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)nc1C
• InChI: InChI=1S/C28H33F3N6O4S/c1-5-41-25(38)20-17(12-37-14-28(30,31)22-18(37)8-10-36(22)13-27(3,4)26(39)40)34-23(24-32-9-11-42-24)35-21(20)16-6-7-19(29)33-15(16)2/h6-7,9,11,18,21-22H,5,8,10,12-14H2,1-4H3,(H,34,35)(H,39,40)/t18-,21?,22+/m0/s1
• InChIKey: UFEPOAWVTFMBBY-IDTFUIECSA-N
• XLogP: 3.40
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid (CID 163283894) is 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CC(C)(C)C(=O)O)NC(c2nccs2)=NC1c1ccc(F)nc1C.

What is the InChIKey of 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid?

The InChIKey is UFEPOAWVTFMBBY-IDTFUIECSA-N. The full InChI is InChI=1S/C28H33F3N6O4S/c1-5-41-25(38)20-17(12-37-14-28(30,31)22-18(37)8-10-36(22)13-27(3,4)26(39)40)34-23(24-32-9-11-42-24)35-21(20)16-6-7-19(29)33-15(16)2/h6-7,9,11,18,21-22H,5,8,10,12-14H2,1-4H3,(H,34,35)(H,39,40)/t18-,21?,22+/m0/s1.

What are the key properties of 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid?

3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 606.67 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6aR)-4-[[5-ethoxycarbonyl-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 163283894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).