6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide

C31H24N12O3S — CID 89464835

IUPAC6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)N(c1ccc2nc(-c3cscn3)nn2c1)c1cc(C(N)=O)c2nc(-c3ccccc3)nn2c1
InChIInChI=1S/C31H24N12O3S/c1-39-25(22(13-34-39)30(45)40-10-5-11-40)31(46)43(19-8-9-24-35-28(38-41(24)14-19)23-16-47-17-33-23)20-12-21(26(32)44)29-36-27(37-42(29)15-20)18-6-3-2-4-7-18/h2-4,6-9,12-17H,5,10-11H2,1H3,(H2,32,44)
InChIKeyICZBRFPRIMBVMN-UHFFFAOYSA-N
MW644.68 g/mol
LogP3.22
Rot. Bonds7

About 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide

6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide (PubChem CID 89464835) has the molecular formula C31H24N12O3S and a molecular weight of 644.68 g/mol. Its IUPAC name is 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
PubChem CID89464835
Molecular FormulaC31H24N12O3S
Molecular Weight644.68 g/mol
Exact Mass644.18
IUPAC Name6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)N(c1ccc2nc(-c3cscn3)nn2c1)c1cc(C(N)=O)c2nc(-c3ccccc3)nn2c1
InChIInChI=1S/C31H24N12O3S/c1-39-25(22(13-34-39)30(45)40-10-5-11-40)31(46)43(19-8-9-24-35-28(38-41(24)14-19)23-16-47-17-33-23)20-12-21(26(32)44)29-36-27(37-42(29)15-20)18-6-3-2-4-7-18/h2-4,6-9,12-17H,5,10-11H2,1H3,(H2,32,44)
InChIKeyICZBRFPRIMBVMN-UHFFFAOYSA-N
XLogP3.22
TPSA174.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide?
The IUPAC name of 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide (CID 89464835) is 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide.
What is the SMILES notation for 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide?
The canonical SMILES for 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)N(c1ccc2nc(-c3cscn3)nn2c1)c1cc(C(N)=O)c2nc(-c3ccccc3)nn2c1.
What is the InChIKey of 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide?
The InChIKey is ICZBRFPRIMBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N12O3S/c1-39-25(22(13-34-39)30(45)40-10-5-11-40)31(46)43(19-8-9-24-35-28(38-41(24)14-19)23-16-47-17-33-23)20-12-21(26(32)44)29-36-27(37-42(29)15-20)18-6-3-2-4-7-18/h2-4,6-9,12-17H,5,10-11H2,1H3,(H2,32,44).
What are the key properties of 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide?
6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide has a molecular weight of 644.68 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(azetidine-1-carbonyl)-1-methylpyrazole-5-carbonyl]-[2-(1,3-thiazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide is sourced from PubChem (CID 89464835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).