ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C22H23F3N6O3S — CID 175211331

About ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 175211331) has the molecular formula C22H23F3N6O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 175211331
• Molecular Formula: C22H23F3N6O3S
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.15
• IUPAC Name: ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C3NOCC32)NC(c2nccs2)=NC1c1ccc(F)nc1C
• InChI: InChI=1S/C22H23F3N6O3S/c1-3-33-21(32)16-13(8-31-10-22(24,25)18-14(31)9-34-30-18)28-19(20-26-6-7-35-20)29-17(16)12-4-5-15(23)27-11(12)2/h4-7,14,17-18,30H,3,8-10H2,1-2H3,(H,28,29)
• InChIKey: RDGGIXFBOPQVLS-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 100.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 175211331) is ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)C3NOCC32)NC(c2nccs2)=NC1c1ccc(F)nc1C.

What is the InChIKey of ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is RDGGIXFBOPQVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3S/c1-3-33-21(32)16-13(8-31-10-22(24,25)18-14(31)9-34-30-18)28-19(20-26-6-7-35-20)29-17(16)12-4-5-15(23)27-11(12)2/h4-7,14,17-18,30H,3,8-10H2,1-2H3,(H,28,29).

What are the key properties of ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(6,6-difluoro-3,3a,5,6a-tetrahydro-1H-pyrrolo[3,2-c][1,2]oxazol-4-yl)methyl]-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 175211331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).