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

C22H20ClN7O — CID 90018577

IUPAC7-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
SMILESCOc1ccc(Cn2nc(C#Cc3nc4cc(Cl)ccn4n3)nc2N2CCCC2)cc1
InChIInChI=1S/C22H20ClN7O/c1-31-18-6-4-16(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/h4-7,10,13-14H,2-3,11-12,15H2,1H3
InChIKeyXIKYQRBLDXPOIV-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.03
Rot. Bonds4

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

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 (PubChem CID 90018577) has the molecular formula C22H20ClN7O and a molecular weight of 433.90 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.

Molecular Properties

Compound Name7-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
PubChem CID90018577
Molecular FormulaC22H20ClN7O
Molecular Weight433.90 g/mol
Exact Mass433.14
IUPAC Name7-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
SMILESCOc1ccc(Cn2nc(C#Cc3nc4cc(Cl)ccn4n3)nc2N2CCCC2)cc1
InChIInChI=1S/C22H20ClN7O/c1-31-18-6-4-16(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/h4-7,10,13-14H,2-3,11-12,15H2,1H3
InChIKeyXIKYQRBLDXPOIV-UHFFFAOYSA-N
XLogP3.03
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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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?
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 (CID 90018577) 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.
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?
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 is COc1ccc(Cn2nc(C#Cc3nc4cc(Cl)ccn4n3)nc2N2CCCC2)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?
The InChIKey is XIKYQRBLDXPOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O/c1-31-18-6-4-16(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/h4-7,10,13-14H,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?
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 has a molecular weight of 433.90 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 90018577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).