4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid

C30H34F5N5O4S — CID 170855448

About 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid

4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid (PubChem CID 170855448) has the molecular formula C30H34F5N5O4S and a molecular weight of 655.69 g/mol. Its IUPAC name is 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid
• PubChem CID: 170855448
• Molecular Formula: C30H34F5N5O4S
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.23
• IUPAC Name: 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CC(F)(F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C30H34F5N5O4S/c1-5-44-26(41)21-19(37-24(25-36-10-12-45-25)38-22(21)17-7-6-8-18(31)16(17)2)13-40-14-29(32,33)23-20(40)9-11-39(23)15-30(34,35)28(3,4)27(42)43/h6-8,10,12,20,22-23H,5,9,11,13-15H2,1-4H3,(H,37,38)(H,42,43)/t20-,22-,23+/m0/s1
• InChIKey: JEGBWDDLJHJUFL-ACIOBRDBSA-N
• XLogP: 4.64
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid (CID 170855448) is 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3[C@@H]2CCN3CC(F)(F)C(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid?

The InChIKey is JEGBWDDLJHJUFL-ACIOBRDBSA-N. The full InChI is InChI=1S/C30H34F5N5O4S/c1-5-44-26(41)21-19(37-24(25-36-10-12-45-25)38-22(21)17-7-6-8-18(31)16(17)2)13-40-14-29(32,33)23-20(40)9-11-39(23)15-30(34,35)28(3,4)27(42)43/h6-8,10,12,20,22-23H,5,9,11,13-15H2,1-4H3,(H,37,38)(H,42,43)/t20-,22-,23+/m0/s1.

What are the key properties of 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid?

4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 655.69 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-3,3-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 170855448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).