1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate

C40H41F3N6O8S — CID 139989017

About 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate

1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate (PubChem CID 139989017) has the molecular formula C40H41F3N6O8S and a molecular weight of 822.86 g/mol. Its IUPAC name is 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate
• PubChem CID: 139989017
• Molecular Formula: C40H41F3N6O8S
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.27
• IUPAC Name: 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate
• SMILES: CC(OC(=O)C=CC(=O)N1CC(N2CCC2)C1)OC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1
• InChI: InChI=1S/C40H41F3N6O8S/c1-26(58-32-21-53-38(54-22-32)7-4-3-6-29-9-8-28(18-44)16-34(29)42)40(23-49-25-45-24-46-49,33-11-10-30(41)17-35(33)43)57-39(52)56-27(2)55-37(51)13-12-36(50)48-19-31(20-48)47-14-5-15-47/h3-4,6-13,16-17,24-27,31-32,38H,5,14-15,19-23H2,1-2H3
• InChIKey: SZZIBDQRYIQYMZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 158.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate?

The IUPAC name of 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate (CID 139989017) is 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate.

What is the SMILES notation for 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate?

The canonical SMILES for 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate is CC(OC(=O)C=CC(=O)N1CC(N2CCC2)C1)OC(=O)OC(Cn1cncn1)(c1ccc(F)cc1F)C(C)SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1.

What is the InChIKey of 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate?

The InChIKey is SZZIBDQRYIQYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N6O8S/c1-26(58-32-21-53-38(54-22-32)7-4-3-6-29-9-8-28(18-44)16-34(29)42)40(23-49-25-45-24-46-49,33-11-10-30(41)17-35(33)43)57-39(52)56-27(2)55-37(51)13-12-36(50)48-19-31(20-48)47-14-5-15-47/h3-4,6-13,16-17,24-27,31-32,38H,5,14-15,19-23H2,1-2H3.

What are the key properties of 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate?

1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 822.86 g/mol, XLogP of 5.11, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethyl 4-[3-(azetidin-1-yl)azetidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 139989017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).