2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine

C27H21BrClF3N4O4S — CID 166951088

IUPAC2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
SMILESCOC1C(Sc2cc(Cl)cnc2Br)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C27H21BrClF3N4O4S/c1-37-24-22(36-11-18(34-35-36)14-7-16(30)21(32)17(31)8-14)23-19(12-38-26(40-23)13-5-3-2-4-6-13)39-27(24)41-20-9-15(29)10-33-25(20)28/h2-11,19,22-24,26-27H,12H2,1H3
InChIKeyQFKCIWONGFGPPM-UHFFFAOYSA-N
MW669.91 g/mol
LogP6.36
Rot. Bonds6

About 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine

2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine (PubChem CID 166951088) has the molecular formula C27H21BrClF3N4O4S and a molecular weight of 669.91 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine.

Molecular Properties

Compound Name2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
PubChem CID166951088
Molecular FormulaC27H21BrClF3N4O4S
Molecular Weight669.91 g/mol
Exact Mass668.01
IUPAC Name2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
SMILESCOC1C(Sc2cc(Cl)cnc2Br)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C27H21BrClF3N4O4S/c1-37-24-22(36-11-18(34-35-36)14-7-16(30)21(32)17(31)8-14)23-19(12-38-26(40-23)13-5-3-2-4-6-13)39-27(24)41-20-9-15(29)10-33-25(20)28/h2-11,19,22-24,26-27H,12H2,1H3
InChIKeyQFKCIWONGFGPPM-UHFFFAOYSA-N
XLogP6.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.91
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine?
The IUPAC name of 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine (CID 166951088) is 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine.
What is the SMILES notation for 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine?
The canonical SMILES for 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine is COC1C(Sc2cc(Cl)cnc2Br)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine?
The InChIKey is QFKCIWONGFGPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClF3N4O4S/c1-37-24-22(36-11-18(34-35-36)14-7-16(30)21(32)17(31)8-14)23-19(12-38-26(40-23)13-5-3-2-4-6-13)39-27(24)41-20-9-15(29)10-33-25(20)28/h2-11,19,22-24,26-27H,12H2,1H3.
What are the key properties of 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine?
2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine has a molecular weight of 669.91 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine is sourced from PubChem (CID 166951088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).