ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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

C29H32F3N5O4S — CID 167404438

About ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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 167404438) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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: 167404438
• Molecular Formula: C29H32F3N5O4S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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: C=CCOC(=O)CN1CC[C@@H]2[C@H]1C(F)(F)CN2CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1
• InChI: InChI=1S/C29H32F3N5O4S/c1-4-12-41-22(38)15-36-11-9-21-25(36)29(31,32)16-37(21)14-20-23(28(39)40-5-2)24(18-7-6-8-19(30)17(18)3)35-26(34-20)27-33-10-13-42-27/h4,6-8,10,13,21,24-25H,1,5,9,11-12,14-16H2,2-3H3,(H,34,35)/t21-,24+,25+/m1/s1
• InChIKey: SHCFXSPGDBSMRL-ZODMCCGTSA-N
• XLogP: 3.62
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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 167404438) is ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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 C=CCOC(=O)CN1CC[C@@H]2[C@H]1C(F)(F)CN2CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1.

What is the InChIKey of ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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 SHCFXSPGDBSMRL-ZODMCCGTSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-4-12-41-22(38)15-36-11-9-21-25(36)29(31,32)16-37(21)14-20-23(28(39)40-5-2)24(18-7-6-8-19(30)17(18)3)35-26(34-20)27-33-10-13-42-27/h4,6-8,10,13,21,24-25H,1,5,9,11-12,14-16H2,2-3H3,(H,34,35)/t21-,24+,25+/m1/s1.

What are the key properties of ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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 603.67 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[(3aR,6aS)-6,6-difluoro-1-(2-oxo-2-prop-2-enoxyethyl)-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 167404438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).