[3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone

C32H29Cl2F2N5O5S — CID 162699910

About [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone

[3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone (PubChem CID 162699910) has the molecular formula C32H29Cl2F2N5O5S and a molecular weight of 704.58 g/mol. Its IUPAC name is [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone
• PubChem CID: 162699910
• Molecular Formula: C32H29Cl2F2N5O5S
• Molecular Weight: 704.58 g/mol
• Exact Mass: 703.12
• IUPAC Name: [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone
• SMILES: CCOC1[C@@H](Sc2cc(Cl)cnc2C(=O)N2CCC2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1
• InChI: InChI=1S/C32H29Cl2F2N5O5S/c1-2-43-29-27(41-15-22(38-39-41)18-11-20(35)25(34)21(36)12-18)28-23(16-44-31(46-28)17-7-4-3-5-8-17)45-32(29)47-24-13-19(33)14-37-26(24)30(42)40-9-6-10-40/h3-5,7-8,11-15,23,27-29,31-32H,2,6,9-10,16H2,1H3/t23?,27-,28-,29?,31?,32+/m0/s1
• InChIKey: IMWQWZNUCKGCFE-ORRUWYDVSA-N
• XLogP: 6.35
• TPSA: 100.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.58
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone?

The IUPAC name of [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone (CID 162699910) is [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone.

What is the SMILES notation for [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone?

The canonical SMILES for [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone is CCOC1[C@@H](Sc2cc(Cl)cnc2C(=O)N2CCC2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1.

What is the InChIKey of [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone?

The InChIKey is IMWQWZNUCKGCFE-ORRUWYDVSA-N. The full InChI is InChI=1S/C32H29Cl2F2N5O5S/c1-2-43-29-27(41-15-22(38-39-41)18-11-20(35)25(34)21(36)12-18)28-23(16-44-31(46-28)17-7-4-3-5-8-17)45-32(29)47-24-13-19(33)14-37-26(24)30(42)40-9-6-10-40/h3-5,7-8,11-15,23,27-29,31-32H,2,6,9-10,16H2,1H3/t23?,27-,28-,29?,31?,32+/m0/s1.

What are the key properties of [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone?

[3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone has a molecular weight of 704.58 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(6R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-ethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 162699910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).