2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid

C27H31F3N6O4S — CID 167404486

About 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid

2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid (PubChem CID 167404486) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid
• PubChem CID: 167404486
• Molecular Formula: C27H31F3N6O4S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.21
• IUPAC Name: 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3C(C)(C)C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)nc1C
• InChI: InChI=1S/C27H31F3N6O4S/c1-5-40-24(37)19-16(12-35-13-27(29,30)21-17(35)8-10-36(21)26(3,4)25(38)39)33-22(23-31-9-11-41-23)34-20(19)15-6-7-18(28)32-14(15)2/h6-7,9,11,17,20-21H,5,8,10,12-13H2,1-4H3,(H,33,34)(H,38,39)/t17-,20+,21+/m0/s1
• InChIKey: CJQJHEQOIHZFES-IOMROCGXSA-N
• XLogP: 3.15
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	3.15
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 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid?

The IUPAC name of 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid (CID 167404486) is 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid.

What is the SMILES notation for 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid?

The canonical SMILES for 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3C(C)(C)C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)nc1C.

What is the InChIKey of 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid?

The InChIKey is CJQJHEQOIHZFES-IOMROCGXSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c1-5-40-24(37)19-16(12-35-13-27(29,30)21-17(35)8-10-36(21)26(3,4)25(38)39)33-22(23-31-9-11-41-23)34-20(19)15-6-7-18(28)32-14(15)2/h6-7,9,11,17,20-21H,5,8,10,12-13H2,1-4H3,(H,33,34)(H,38,39)/t17-,20+,21+/m0/s1.

What are the key properties of 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid?

2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid has a molecular weight of 592.64 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-4-[[(4R)-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-methylpropanoic acid is sourced from PubChem (CID 167404486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).