3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid

C27H29ClF3N5O4S — CID 167404551

About 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid

3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid (PubChem CID 167404551) has the molecular formula C27H29ClF3N5O4S and a molecular weight of 612.07 g/mol. Its IUPAC name is 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 167404551
• Molecular Formula: C27H29ClF3N5O4S
• Molecular Weight: 612.07 g/mol
• Exact Mass: 611.16
• IUPAC Name: 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@@H]3CN(CC(C)(C)C(=O)O)C[C@@H]32)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H29ClF3N5O4S/c1-26(2,25(38)39)12-35-9-16-19(11-35)36(13-27(16,30)31)10-18-20(24(37)40-3)21(15-5-4-14(29)8-17(15)28)34-22(33-18)23-32-6-7-41-23/h4-8,16,19,21H,9-13H2,1-3H3,(H,33,34)(H,38,39)/t16-,19+,21+/m1/s1
• InChIKey: BUAFGHSLDVLCKR-PBEJRMEISA-N
• XLogP: 3.82
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.07
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid (CID 167404551) is 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@@H]3CN(CC(C)(C)C(=O)O)C[C@@H]32)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

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

The InChIKey is BUAFGHSLDVLCKR-PBEJRMEISA-N. The full InChI is InChI=1S/C27H29ClF3N5O4S/c1-26(2,25(38)39)12-35-9-16-19(11-35)36(13-27(16,30)31)10-18-20(24(37)40-3)21(15-5-4-14(29)8-17(15)28)34-22(33-18)23-32-6-7-41-23/h4-8,16,19,21H,9-13H2,1-3H3,(H,33,34)(H,38,39)/t16-,19+,21+/m1/s1.

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

3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid has a molecular weight of 612.07 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,6aR)-1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167404551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).