7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

C45H48ClN15O2 — CID 90026475

About 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine (PubChem CID 90026475) has the molecular formula C45H48ClN15O2 and a molecular weight of 866.44 g/mol. Its IUPAC name is 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
• PubChem CID: 90026475
• Molecular Formula: C45H48ClN15O2
• Molecular Weight: 866.44 g/mol
• Exact Mass: 865.38
• IUPAC Name: 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
• SMILES: COc1ccc(Cn2nc(C#Cc3nc4cc(Cl)ccn4n3)nc2N2CCCC2)cc1.COc1ccc(Cn2nc(N3CCCC3)nc2CCc2nc3c(C)ncc(C)n3n2)cc1
• InChI: InChI=1S/C23H28N8O.C22H20ClN7O/c1-16-14-24-17(2)22-25-20(27-31(16)22)10-11-21-26-23(29-12-4-5-13-29)28-30(21)15-18-6-8-19(32-3)9-7-18;1-31-18-6-4-16(5-7-18)15-30-22(28-11-2-3-12-28)25-20(27-30)9-8-19-24-21-14-17(23)10-13-29(21)26-19/h6-9,14H,4-5,10-13,15H2,1-3H3;4-7,10,13-14H,2-3,11-12,15H2,1H3
• InChIKey: AONVYGPXIDXJNT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 159.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.44
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?

The IUPAC name of 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine (CID 90026475) is 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine.

What is the SMILES notation for 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?

The canonical SMILES for 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine is COc1ccc(Cn2nc(C#Cc3nc4cc(Cl)ccn4n3)nc2N2CCCC2)cc1.COc1ccc(Cn2nc(N3CCCC3)nc2CCc2nc3c(C)ncc(C)n3n2)cc1.

What is the InChIKey of 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?

The InChIKey is AONVYGPXIDXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O.C22H20ClN7O/c1-16-14-24-17(2)22-25-20(27-31(16)22)10-11-21-26-23(29-12-4-5-13-29)28-30(21)15-18-6-8-19(32-3)9-7-18;1-31-18-6-4-16(5-7-18)15-30-22(28-11-2-3-12-28)25-20(27-30)9-8-19-24-21-14-17(23)10-13-29(21)26-19/h6-9,14H,4-5,10-13,15H2,1-3H3;4-7,10,13-14H,2-3,11-12,15H2,1H3.

What are the key properties of 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine?

7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine has a molecular weight of 866.44 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-[2-[1-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethynyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[2-[(4-methoxyphenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine is sourced from PubChem (CID 90026475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).