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

C25H28F3N5O4S2 — CID 167404538

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

ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167404538) has the molecular formula C25H28F3N5O4S2 and a molecular weight of 583.66 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-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,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167404538
• Molecular Formula: C25H28F3N5O4S2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.15
• IUPAC Name: ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-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]3[C@@H]2CCN3S(C)(=O)=O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C
• InChI: InChI=1S/C25H28F3N5O4S2/c1-4-37-24(34)19-17(12-32-13-25(27,28)21-18(32)8-10-33(21)39(3,35)36)30-22(23-29-9-11-38-23)31-20(19)15-6-5-7-16(26)14(15)2/h5-7,9,11,18,20-21H,4,8,10,12-13H2,1-3H3,(H,30,31)/t18-,20-,21+/m0/s1
• InChIKey: ZXXTXNKDCFMGKL-SESVDKBCSA-N
• XLogP: 2.85
• TPSA: 104.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-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,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167404538) is ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-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,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-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,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-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]3[C@@H]2CCN3S(C)(=O)=O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1C.

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

The InChIKey is ZXXTXNKDCFMGKL-SESVDKBCSA-N. The full InChI is InChI=1S/C25H28F3N5O4S2/c1-4-37-24(34)19-17(12-32-13-25(27,28)21-18(32)8-10-33(21)39(3,35)36)30-22(23-29-9-11-38-23)31-20(19)15-6-5-7-16(26)14(15)2/h5-7,9,11,18,20-21H,4,8,10,12-13H2,1-3H3,(H,30,31)/t18-,20-,21+/m0/s1.

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

ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 583.66 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167404538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).