N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine

C38H32N10O4S2 — CID 68775754

IUPACN,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(NC(c4ccccn4)N(Cc4ccccn4)c4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)nc23)cc1
InChIInChI=1S/C38H32N10O4S2/c1-53(49,50)29-17-13-26(14-18-29)31-10-7-23-47-34(31)41-37(44-47)42-36(33-12-4-6-22-40-33)46(25-28-9-3-5-21-39-28)38-43-35-32(11-8-24-48(35)45-38)27-15-19-30(20-16-27)54(2,51)52/h3-24,36H,25H2,1-2H3,(H,42,44)
InChIKeyASPRMPLIJCEMFM-UHFFFAOYSA-N
MW756.87 g/mol
LogP5.52
Rot. Bonds11

About N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine

N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine (PubChem CID 68775754) has the molecular formula C38H32N10O4S2 and a molecular weight of 756.87 g/mol. Its IUPAC name is N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine.

Molecular Properties

Compound NameN,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine
PubChem CID68775754
Molecular FormulaC38H32N10O4S2
Molecular Weight756.87 g/mol
Exact Mass756.20
IUPAC NameN,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(NC(c4ccccn4)N(Cc4ccccn4)c4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)nc23)cc1
InChIInChI=1S/C38H32N10O4S2/c1-53(49,50)29-17-13-26(14-18-29)31-10-7-23-47-34(31)41-37(44-47)42-36(33-12-4-6-22-40-33)46(25-28-9-3-5-21-39-28)38-43-35-32(11-8-24-48(35)45-38)27-15-19-30(20-16-27)54(2,51)52/h3-24,36H,25H2,1-2H3,(H,42,44)
InChIKeyASPRMPLIJCEMFM-UHFFFAOYSA-N
XLogP5.52
TPSA169.71 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine?
The IUPAC name of N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine (CID 68775754) is N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine.
What is the SMILES notation for N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine?
The canonical SMILES for N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine is CS(=O)(=O)c1ccc(-c2cccn3nc(NC(c4ccccn4)N(Cc4ccccn4)c4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)nc23)cc1.
What is the InChIKey of N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine?
The InChIKey is ASPRMPLIJCEMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N10O4S2/c1-53(49,50)29-17-13-26(14-18-29)31-10-7-23-47-34(31)41-37(44-47)42-36(33-12-4-6-22-40-33)46(25-28-9-3-5-21-39-28)38-43-35-32(11-8-24-48(35)45-38)27-15-19-30(20-16-27)54(2,51)52/h3-24,36H,25H2,1-2H3,(H,42,44).
What are the key properties of N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine?
N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine has a molecular weight of 756.87 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-pyridin-2-yl-N'-(pyridin-2-ylmethyl)methanediamine is sourced from PubChem (CID 68775754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).