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

C33H35N5O — CID 59589562

IUPACN-[(4-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
SMILESCc1ccc(CNc2ccc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cc2)cc1
InChIInChI=1S/C33H35N5O/c1-25-7-9-27(10-8-25)24-34-29-15-13-28(14-16-29)31-5-4-6-33-35-32(36-38(31)33)23-26-11-17-30(18-12-26)39-22-21-37-19-2-3-20-37/h4-18,34H,2-3,19-24H2,1H3
InChIKeyYSIOVJDBYJKIEF-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.38
Rot. Bonds10

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

N-[(4-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline (PubChem CID 59589562) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[(4-methylphenyl)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-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
PubChem CID59589562
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC NameN-[(4-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
SMILESCc1ccc(CNc2ccc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cc2)cc1
InChIInChI=1S/C33H35N5O/c1-25-7-9-27(10-8-25)24-34-29-15-13-28(14-16-29)31-5-4-6-33-35-32(36-38(31)33)23-26-11-17-30(18-12-26)39-22-21-37-19-2-3-20-37/h4-18,34H,2-3,19-24H2,1H3
InChIKeyYSIOVJDBYJKIEF-UHFFFAOYSA-N
XLogP6.38
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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4-{2-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-ethyl}-piperidine
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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)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-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline (CID 59589562) is N-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline is Cc1ccc(CNc2ccc(-c3cccc4nc(Cc5ccc(OCCN6CCCC6)cc5)nn34)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline?
The InChIKey is YSIOVJDBYJKIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/c1-25-7-9-27(10-8-25)24-34-29-15-13-28(14-16-29)31-5-4-6-33-35-32(36-38(31)33)23-26-11-17-30(18-12-26)39-22-21-37-19-2-3-20-37/h4-18,34H,2-3,19-24H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline?
N-[(4-methylphenyl)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 517.68 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)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 59589562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).