(5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C24H20BrF3N6O4 — CID 164563120

IUPAC(5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cncc(Br)c2)n1
InChIInChI=1S/C24H20BrF3N6O4/c1-10-31-24(34(32-10)14-4-13(25)6-29-7-14)23-20(36)19(22-21(38-23)17(35)9-37-22)33-8-12(5-30-33)11-2-15(26)18(28)16(27)3-11/h2-8,17,19-23,35-36H,9H2,1H3/t17?,19?,20?,21?,22-,23-/m1/s1
InChIKeyKOKOUZBEXCQGBY-ORFZOMJTSA-N
MW593.36 g/mol
LogP2.82
Rot. Bonds4

About (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 164563120) has the molecular formula C24H20BrF3N6O4 and a molecular weight of 593.36 g/mol. Its IUPAC name is (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID164563120
Molecular FormulaC24H20BrF3N6O4
Molecular Weight593.36 g/mol
Exact Mass592.07
IUPAC Name(5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cncc(Br)c2)n1
InChIInChI=1S/C24H20BrF3N6O4/c1-10-31-24(34(32-10)14-4-13(25)6-29-7-14)23-20(36)19(22-21(38-23)17(35)9-37-22)33-8-12(5-30-33)11-2-15(26)18(28)16(27)3-11/h2-8,17,19-23,35-36H,9H2,1H3/t17?,19?,20?,21?,22-,23-/m1/s1
InChIKeyKOKOUZBEXCQGBY-ORFZOMJTSA-N
XLogP2.82
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol with MolForge

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Related Compounds

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CID 138577215
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CID 138516533
US11267811, Example 168
CID 138516535
US11267811, Example 65
CID 138516749
US11267811, Example 26
CID 138516794
US11267811, Example A71
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CID 138516857
US11267811, Example 59
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US11267811, Example 20
CID 138516951
US11267811, Example 166
CID 138517016

Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 164563120) is (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.
What is the SMILES notation for (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cncc(Br)c2)n1.
What is the InChIKey of (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is KOKOUZBEXCQGBY-ORFZOMJTSA-N. The full InChI is InChI=1S/C24H20BrF3N6O4/c1-10-31-24(34(32-10)14-4-13(25)6-29-7-14)23-20(36)19(22-21(38-23)17(35)9-37-22)33-8-12(5-30-33)11-2-15(26)18(28)16(27)3-11/h2-8,17,19-23,35-36H,9H2,1H3/t17?,19?,20?,21?,22-,23-/m1/s1.
What are the key properties of (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 593.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-[2-(5-bromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 164563120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).