N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline

C33H35N5O2 — CID 59589933

IUPACN-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
SMILESCOc1ccc(CNc2ccc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cc2)cc1
InChIInChI=1S/C33H35N5O2/c1-39-29-15-9-26(10-16-29)24-34-28-13-11-27(12-14-28)31-5-4-6-33-35-32(36-38(31)33)23-25-7-17-30(18-8-25)40-22-21-37-19-2-3-20-37/h4-18,34H,2-3,19-24H2,1H3
InChIKeyUPCNTNXOADLRLW-UHFFFAOYSA-N
MW533.68 g/mol
LogP6.08
Rot. Bonds11

About N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline

N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline (PubChem CID 59589933) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
PubChem CID59589933
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
SMILESCOc1ccc(CNc2ccc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cc2)cc1
InChIInChI=1S/C33H35N5O2/c1-39-29-15-9-26(10-16-29)24-34-28-13-11-27(12-14-28)31-5-4-6-33-35-32(36-38(31)33)23-25-7-17-30(18-8-25)40-22-21-37-19-2-3-20-37/h4-18,34H,2-3,19-24H2,1H3
InChIKeyUPCNTNXOADLRLW-UHFFFAOYSA-N
XLogP6.08
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589851
3-methyl-N-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 59590011
2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 149372489
5-(1-ethylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59590142
5-[3-[(3-methoxyphenyl)methylamino]phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589990
5-[1-(2-methylpropyl)pyrazol-4-yl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589748
5-(1-pentylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589944
2-[4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]ethyl methanesulfonate
CID 158761981
2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-(pyridin-2-ylmethyl)ethanamine
CID 59589581
5-(1-butylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589775
N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine
CID 59589871
5-(1-pentylsulfonylpyrazol-4-yl)-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589806

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline (CID 59589933) is N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline is COc1ccc(CNc2ccc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline?
The InChIKey is UPCNTNXOADLRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-39-29-15-9-26(10-16-29)24-34-28-13-11-27(12-14-28)31-5-4-6-33-35-32(36-38(31)33)23-25-7-17-30(18-8-25)40-22-21-37-19-2-3-20-37/h4-18,34H,2-3,19-24H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline?
N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline has a molecular weight of 533.68 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline is sourced from PubChem (CID 59589933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).