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

C26H20BrF3N6O4 — CID 164563160

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

2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile (PubChem CID 164563160) has the molecular formula C26H20BrF3N6O4 and a molecular weight of 617.38 g/mol. Its IUPAC name is 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile.

Molecular Properties

• Compound Name: 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
• PubChem CID: 164563160
• Molecular Formula: C26H20BrF3N6O4
• Molecular Weight: 617.38 g/mol
• Exact Mass: 616.07
• IUPAC Name: 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
• SMILES: Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(Br)ccc2C#N)n1
• InChI: InChI=1S/C26H20BrF3N6O4/c1-11-33-26(36(34-11)18-6-15(27)3-2-12(18)7-31)25-22(38)21(24-23(40-25)19(37)10-39-24)35-9-14(8-32-35)13-4-16(28)20(30)17(29)5-13/h2-6,8-9,19,21-25,37-38H,10H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1
• InChIKey: VZRHJUWOUCUHMJ-ULOWQHOMSA-N
• XLogP: 3.29
• TPSA: 131.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.38
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

The IUPAC name of 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile (CID 164563160) is 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile.

What is the SMILES notation for 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

The canonical SMILES for 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile is Cc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4cc(F)c(F)c(F)c4)cn3)C2O)n(-c2cc(Br)ccc2C#N)n1.

What is the InChIKey of 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

The InChIKey is VZRHJUWOUCUHMJ-ULOWQHOMSA-N. The full InChI is InChI=1S/C26H20BrF3N6O4/c1-11-33-26(36(34-11)18-6-15(27)3-2-12(18)7-31)25-22(38)21(24-23(40-25)19(37)10-39-24)35-9-14(8-32-35)13-4-16(28)20(30)17(29)5-13/h2-6,8-9,19,21-25,37-38H,10H2,1H3/t19?,21?,22?,23?,24-,25-/m1/s1.

What are the key properties of 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile?

2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile has a molecular weight of 617.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5S,7aR)-3,6-dihydroxy-7-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile is sourced from PubChem (CID 164563160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).