4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

C26H28N6O2 — CID 70244536

IUPAC4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCOc1ccc(-c2cccc3nc(Nc4ccc(C(=O)N(C)C5CCN(C)C5)cc4)nn23)cc1
InChIInChI=1S/C26H28N6O2/c1-30-16-15-21(17-30)31(2)25(33)19-7-11-20(12-8-19)27-26-28-24-6-4-5-23(32(24)29-26)18-9-13-22(34-3)14-10-18/h4-14,21H,15-17H2,1-3H3,(H,27,29)
InChIKeyCDMQMYZRKNDCOQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.92
Rot. Bonds6

About 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 70244536) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID70244536
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCOc1ccc(-c2cccc3nc(Nc4ccc(C(=O)N(C)C5CCN(C)C5)cc4)nn23)cc1
InChIInChI=1S/C26H28N6O2/c1-30-16-15-21(17-30)31(2)25(33)19-7-11-20(12-8-19)27-26-28-24-6-4-5-23(32(24)29-26)18-9-13-22(34-3)14-10-18/h4-14,21H,15-17H2,1-3H3,(H,27,29)
InChIKeyCDMQMYZRKNDCOQ-UHFFFAOYSA-N
XLogP3.92
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (CID 70244536) is 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is COc1ccc(-c2cccc3nc(Nc4ccc(C(=O)N(C)C5CCN(C)C5)cc4)nn23)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is CDMQMYZRKNDCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-30-16-15-21(17-30)31(2)25(33)19-7-11-20(12-8-19)27-26-28-24-6-4-5-23(32(24)29-26)18-9-13-22(34-3)14-10-18/h4-14,21H,15-17H2,1-3H3,(H,27,29).
What are the key properties of 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 456.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 70244536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).