(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol

C26H23BrClF5N6O4 — CID 168949670

About (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol

(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol (PubChem CID 168949670) has the molecular formula C26H23BrClF5N6O4 and a molecular weight of 693.85 g/mol. Its IUPAC name is (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol.

Molecular Properties

• Compound Name: (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
• PubChem CID: 168949670
• Molecular Formula: C26H23BrClF5N6O4
• Molecular Weight: 693.85 g/mol
• Exact Mass: 692.06
• IUPAC Name: (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
• SMILES: CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)cnc2C(F)(F)F)C(O)C1n1cc(-c2ccc(Cl)c(F)c2F)cn1
• InChI: InChI=1S/C26H23BrClF5N6O4/c1-10(40)21-22(42-3)19(38-9-12(7-35-38)14-4-5-15(28)18(30)17(14)29)20(41)23(43-21)25-36-11(2)37-39(25)16-6-13(27)8-34-24(16)26(31,32)33/h4-10,19-23,40-41H,1-3H3/t10?,19?,20?,21?,22-,23-/m1/s1
• InChIKey: AVMRHZFTGIQJQA-CXTFXTCASA-N
• XLogP: 4.99
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	4.99
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 (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?

The IUPAC name of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol (CID 168949670) is (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol.

What is the SMILES notation for (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?

The canonical SMILES for (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)cnc2C(F)(F)F)C(O)C1n1cc(-c2ccc(Cl)c(F)c2F)cn1.

What is the InChIKey of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?

The InChIKey is AVMRHZFTGIQJQA-CXTFXTCASA-N. The full InChI is InChI=1S/C26H23BrClF5N6O4/c1-10(40)21-22(42-3)19(38-9-12(7-35-38)14-4-5-15(28)18(30)17(14)29)20(41)23(43-21)25-36-11(2)37-39(25)16-6-13(27)8-34-24(16)26(31,32)33/h4-10,19-23,40-41H,1-3H3/t10?,19?,20?,21?,22-,23-/m1/s1.

What are the key properties of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?

(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol has a molecular weight of 693.85 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 168949670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).