4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

C41H42F2N8O9 — CID 137093325

About 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide

4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 137093325) has the molecular formula C41H42F2N8O9 and a molecular weight of 828.83 g/mol. Its IUPAC name is 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 137093325
• Molecular Formula: C41H42F2N8O9
• Molecular Weight: 828.83 g/mol
• Exact Mass: 828.30
• IUPAC Name: 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NC(C(=O)Nc3ccn(C4OC(C=O)CC4(F)F)c(=O)n3)C(C)C)cc2)cc1
• InChI: InChI=1S/C41H42F2N8O9/c1-6-44-38(57)35-49-48-34(29-17-28(21(2)3)30(53)18-31(29)54)51(35)24-9-13-26(14-10-24)59-25-11-7-23(8-12-25)36(55)47-33(22(4)5)37(56)45-32-15-16-50(40(58)46-32)39-41(42,43)19-27(20-52)60-39/h7-18,20-22,27,33,39,53-54H,6,19H2,1-5H3,(H,44,57)(H,47,55)(H,45,46,56,58)
• InChIKey: FVCPVYNXIXDRFU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 228.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.83
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide (CID 137093325) is 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(C(=O)NC(C(=O)Nc3ccn(C4OC(C=O)CC4(F)F)c(=O)n3)C(C)C)cc2)cc1.

What is the InChIKey of 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is FVCPVYNXIXDRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N8O9/c1-6-44-38(57)35-49-48-34(29-17-28(21(2)3)30(53)18-31(29)54)51(35)24-9-13-26(14-10-24)59-25-11-7-23(8-12-25)36(55)47-33(22(4)5)37(56)45-32-15-16-50(40(58)46-32)39-41(42,43)19-27(20-52)60-39/h7-18,20-22,27,33,39,53-54H,6,19H2,1-5H3,(H,44,57)(H,47,55)(H,45,46,56,58).

What are the key properties of 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide?

4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 828.83 g/mol, XLogP of 5.08, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[1-[[1-(3,3-difluoro-5-formyloxolan-2-yl)-2-oxopyrimidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenoxy]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137093325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).