4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid

C28H32ClF3N6O4S — CID 167404625

About 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid

4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 167404625) has the molecular formula C28H32ClF3N6O4S and a molecular weight of 641.12 g/mol. Its IUPAC name is 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid
• PubChem CID: 167404625
• Molecular Formula: C28H32ClF3N6O4S
• Molecular Weight: 641.12 g/mol
• Exact Mass: 640.18
• IUPAC Name: 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid
• SMILES: COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CN(C)N3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C28H32ClF3N6O4S/c1-27(2,26(40)41)7-9-38-22-19(13-36(38)3)37(14-28(22,31)32)12-18-20(25(39)42-4)21(16-6-5-15(30)11-17(16)29)35-23(34-18)24-33-8-10-43-24/h5-6,8,10-11,19,21-22H,7,9,12-14H2,1-4H3,(H,34,35)(H,40,41)/t19-,21+,22+/m1/s1
• InChIKey: AYOACWPHHBHTIN-HJNYFJLDSA-N
• XLogP: 3.81
• TPSA: 110.60 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	641.12
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid (CID 167404625) is 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid is COC(=O)C1=C(CN2CC(F)(F)[C@@H]3[C@H]2CN(C)N3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid?

The InChIKey is AYOACWPHHBHTIN-HJNYFJLDSA-N. The full InChI is InChI=1S/C28H32ClF3N6O4S/c1-27(2,26(40)41)7-9-38-22-19(13-36(38)3)37(14-28(22,31)32)12-18-20(25(39)42-4)21(16-6-5-15(30)11-17(16)29)35-23(34-18)24-33-8-10-43-24/h5-6,8,10-11,19,21-22H,7,9,12-14H2,1-4H3,(H,34,35)(H,40,41)/t19-,21+,22+/m1/s1.

What are the key properties of 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid?

4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 641.12 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,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-2-methyl-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 167404625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).