3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile

C26H24ClF3N6O5S — CID 166951179

About 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile

3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile (PubChem CID 166951179) has the molecular formula C26H24ClF3N6O5S and a molecular weight of 625.03 g/mol. Its IUPAC name is 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile
• PubChem CID: 166951179
• Molecular Formula: C26H24ClF3N6O5S
• Molecular Weight: 625.03 g/mol
• Exact Mass: 624.12
• IUPAC Name: 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile
• SMILES: COC1C(Sc2cc(Cl)c(C#N)nc2N2CC3(COC3)C2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C26H24ClF3N6O5S/c1-39-23-21(36-6-17(33-34-36)12-2-14(28)20(30)15(29)3-12)22(38)18(7-37)41-25(23)42-19-4-13(27)16(5-31)32-24(19)35-8-26(9-35)10-40-11-26/h2-4,6,18,21-23,25,37-38H,7-11H2,1H3
• InChIKey: WLRAVUNFKNRIAR-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.03
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile?

The IUPAC name of 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile (CID 166951179) is 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile.

What is the SMILES notation for 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile?

The canonical SMILES for 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile is COC1C(Sc2cc(Cl)c(C#N)nc2N2CC3(COC3)C2)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile?

The InChIKey is WLRAVUNFKNRIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O5S/c1-39-23-21(36-6-17(33-34-36)12-2-14(28)20(30)15(29)3-12)22(38)18(7-37)41-25(23)42-19-4-13(27)16(5-31)32-24(19)35-8-26(9-35)10-40-11-26/h2-4,6,18,21-23,25,37-38H,7-11H2,1H3.

What are the key properties of 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile?

3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile has a molecular weight of 625.03 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 166951179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).