4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid

C31H38F3N5O4S — CID 175706843

About 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid

4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid (PubChem CID 175706843) has the molecular formula C31H38F3N5O4S and a molecular weight of 633.74 g/mol. Its IUPAC name is 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid
• PubChem CID: 175706843
• Molecular Formula: C31H38F3N5O4S
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.26
• IUPAC Name: 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C3C2CC(C)N3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C31H38F3N5O4S/c1-6-43-28(40)23-21(36-26(27-35-11-13-44-27)37-24(23)19-8-7-9-20(32)18(19)3)15-38-16-31(33,34)25-22(38)14-17(2)39(25)12-10-30(4,5)29(41)42/h7-9,11,13,17,22,24-25H,6,10,12,14-16H2,1-5H3,(H,36,37)(H,41,42)/t17?,22?,24-,25?/m0/s1
• InChIKey: OMACIVGTKVYEMS-VRFXCSKJSA-N
• XLogP: 4.78
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid?

The IUPAC name of 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid (CID 175706843) is 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid.

What is the SMILES notation for 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid?

The canonical SMILES for 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)C3C2CC(C)N3CCC(C)(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid?

The InChIKey is OMACIVGTKVYEMS-VRFXCSKJSA-N. The full InChI is InChI=1S/C31H38F3N5O4S/c1-6-43-28(40)23-21(36-26(27-35-11-13-44-27)37-24(23)19-8-7-9-20(32)18(19)3)15-38-16-31(33,34)25-22(38)14-17(2)39(25)12-10-30(4,5)29(41)42/h7-9,11,13,17,22,24-25H,6,10,12,14-16H2,1-5H3,(H,36,37)(H,41,42)/t17?,22?,24-,25?/m0/s1.

What are the key properties of 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid?

4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid has a molecular weight of 633.74 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoro-5-methyl-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 175706843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).