(3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid

C27H28ClF4N5O5S — CID 170855624

About (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid

(3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid (PubChem CID 170855624) has the molecular formula C27H28ClF4N5O5S and a molecular weight of 646.06 g/mol. Its IUPAC name is (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
• PubChem CID: 170855624
• Molecular Formula: C27H28ClF4N5O5S
• Molecular Weight: 646.06 g/mol
• Exact Mass: 645.14
• IUPAC Name: (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CON3C[C@@H](F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H28ClF4N5O5S/c1-26(2,25(39)40)18(30)10-37-21-17(11-42-37)36(12-27(21,31)32)9-16-19(24(38)41-3)20(14-5-4-13(29)8-15(14)28)35-22(34-16)23-33-6-7-43-23/h4-8,17-18,20-21H,9-12H2,1-3H3,(H,34,35)(H,39,40)/t17-,18-,20+,21+/m1/s1
• InChIKey: LQPGTFYHTQJKEP-QCFAMHMHSA-N
• XLogP: 3.84
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.06
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid?

The IUPAC name of (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid (CID 170855624) is (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid.

What is the SMILES notation for (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid?

The canonical SMILES for (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CON3C[C@@H](F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid?

The InChIKey is LQPGTFYHTQJKEP-QCFAMHMHSA-N. The full InChI is InChI=1S/C27H28ClF4N5O5S/c1-26(2,25(39)40)18(30)10-37-21-17(11-42-37)36(12-27(21,31)32)9-16-19(24(38)41-3)20(14-5-4-13(29)8-15(14)28)35-22(34-16)23-33-6-7-43-23/h4-8,17-18,20-21H,9-12H2,1-3H3,(H,34,35)(H,39,40)/t17-,18-,20+,21+/m1/s1.

What are the key properties of (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid?

(3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid has a molecular weight of 646.06 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3aS,6aS)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 170855624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).