5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C31H31N5O2 — CID 59589833

IUPAC5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOc1ccc(-c2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)cc1
InChIInChI=1S/C31H31N5O2/c1-37-27-14-10-23(11-15-27)24-6-4-7-25(22-24)29-8-5-9-30-33-31(34-36(29)30)32-26-12-16-28(17-13-26)38-21-20-35-18-2-3-19-35/h4-17,22H,2-3,18-21H2,1H3,(H,32,34)
InChIKeyCDRUJCRFVFPTBG-UHFFFAOYSA-N
MW505.62 g/mol
LogP6.29
Rot. Bonds9

About 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59589833) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59589833
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCOc1ccc(-c2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)cc1
InChIInChI=1S/C31H31N5O2/c1-37-27-14-10-23(11-15-27)24-6-4-7-25(22-24)29-8-5-9-30-33-31(34-36(29)30)32-26-12-16-28(17-13-26)38-21-20-35-18-2-3-19-35/h4-17,22H,2-3,18-21H2,1H3,(H,32,34)
InChIKeyCDRUJCRFVFPTBG-UHFFFAOYSA-N
XLogP6.29
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59589833) is 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is COc1ccc(-c2cccc(-c3cccc4nc(Nc5ccc(OCCN6CCCC6)cc5)nn34)c2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is CDRUJCRFVFPTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-37-27-14-10-23(11-15-27)24-6-4-7-25(22-24)29-8-5-9-30-33-31(34-36(29)30)32-26-12-16-28(17-13-26)38-21-20-35-18-2-3-19-35/h4-17,22H,2-3,18-21H2,1H3,(H,32,34).
What are the key properties of 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 505.62 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59589833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).