ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C31H38F3N5O4S — CID 175214347

About ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 175214347) has the molecular formula C31H38F3N5O4S and a molecular weight of 633.74 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 175214347
• Molecular Formula: C31H38F3N5O4S
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.26
• IUPAC Name: ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3CN([C@@H](C)C(=O)OC(C)(C)C)C[C@H]32)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C31H38F3N5O4S/c1-7-42-29(41)24-22(36-26(27-35-11-12-44-27)37-25(24)19-9-8-10-21(32)17(19)2)14-39-16-31(33,34)20-13-38(15-23(20)39)18(3)28(40)43-30(4,5)6/h8-12,18,20,23,25H,7,13-16H2,1-6H3,(H,36,37)/t18-,20-,23+,25-/m0/s1
• InChIKey: XBTPFWJKJXYFON-KQLQCSSLSA-N
• XLogP: 4.48
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 175214347) is ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)[C@H]3CN([C@@H](C)C(=O)OC(C)(C)C)C[C@H]32)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

What is the InChIKey of ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is XBTPFWJKJXYFON-KQLQCSSLSA-N. The full InChI is InChI=1S/C31H38F3N5O4S/c1-7-42-29(41)24-22(36-26(27-35-11-12-44-27)37-25(24)19-9-8-10-21(32)17(19)2)14-39-16-31(33,34)20-13-38(15-23(20)39)18(3)28(40)43-30(4,5)6/h8-12,18,20,23,25H,7,13-16H2,1-6H3,(H,36,37)/t18-,20-,23+,25-/m0/s1.

What are the key properties of ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 633.74 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(3aS,6aS)-3,3-difluoro-5-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175214347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).