5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile

C26H20Cl2F5N7O4 — CID 174084492

About 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile

5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 174084492) has the molecular formula C26H20Cl2F5N7O4 and a molecular weight of 660.39 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile
• PubChem CID: 174084492
• Molecular Formula: C26H20Cl2F5N7O4
• Molecular Weight: 660.39 g/mol
• Exact Mass: 659.09
• IUPAC Name: 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile
• SMILES: CO[C@H]1C(C(C)O)O[C@@H](c2nc(C#N)nn2-c2cc(Cl)cnc2C(F)(F)F)[C@@H](O)C1n1cc(-c2ccc(Cl)c(F)c2F)cn1
• InChI: InChI=1S/C26H20Cl2F5N7O4/c1-10(41)21-22(43-2)19(39-9-11(7-36-39)13-3-4-14(28)18(30)17(13)29)20(42)23(44-21)25-37-16(6-34)38-40(25)15-5-12(27)8-35-24(15)26(31,32)33/h3-5,7-10,19-23,41-42H,1-2H3/t10?,19?,20-,21?,22+,23+/m0/s1
• InChIKey: OVXZAODQQJXTNJ-UWNIFCMGSA-N
• XLogP: 4.44
• TPSA: 144.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.39
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile?

The IUPAC name of 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile (CID 174084492) is 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile.

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

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

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

The InChIKey is OVXZAODQQJXTNJ-UWNIFCMGSA-N. The full InChI is InChI=1S/C26H20Cl2F5N7O4/c1-10(41)21-22(43-2)19(39-9-11(7-36-39)13-3-4-14(28)18(30)17(13)29)20(42)23(44-21)25-37-16(6-34)38-40(25)15-5-12(27)8-35-24(15)26(31,32)33/h3-5,7-10,19-23,41-42H,1-2H3/t10?,19?,20-,21?,22+,23+/m0/s1.

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

5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 660.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 174084492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).