4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid

C28H30ClF4N5O4S — CID 167404559

About 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid

4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid (PubChem CID 167404559) has the molecular formula C28H30ClF4N5O4S and a molecular weight of 644.09 g/mol. Its IUPAC name is 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid
• PubChem CID: 167404559
• Molecular Formula: C28H30ClF4N5O4S
• Molecular Weight: 644.09 g/mol
• Exact Mass: 643.16
• IUPAC Name: 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C28H30ClF4N5O4S/c1-27(2,26(40)41)7-10-37-9-6-17-22(37)28(32,33)13-38(17)12-16-18(25(39)42-3)21(14-4-5-15(30)20(31)19(14)29)36-23(35-16)24-34-8-11-43-24/h4-5,8,11,17,21-22H,6-7,9-10,12-13H2,1-3H3,(H,35,36)(H,40,41)/t17-,21-,22+/m0/s1
• InChIKey: QMMAMDXINIJQEZ-BULFRSBZSA-N
• XLogP: 4.49
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.09
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid?

The IUPAC name of 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid (CID 167404559) is 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid.

What is the SMILES notation for 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid?

The canonical SMILES for 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid?

The InChIKey is QMMAMDXINIJQEZ-BULFRSBZSA-N. The full InChI is InChI=1S/C28H30ClF4N5O4S/c1-27(2,26(40)41)7-10-37-9-6-17-22(37)28(32,33)13-38(17)12-16-18(25(39)42-3)21(14-4-5-15(30)20(31)19(14)29)36-23(35-16)24-34-8-11-43-24/h4-5,8,11,17,21-22H,6-7,9-10,12-13H2,1-3H3,(H,35,36)(H,40,41)/t17-,21-,22+/m0/s1.

What are the key properties of 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid?

4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid has a molecular weight of 644.09 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6aR)-4-[[(4R)-4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-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-dimethylbutanoic acid is sourced from PubChem (CID 167404559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).