[2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate

C38H26N12O3 — CID 69803978

IUPAC[2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate
SMILESC1=CC(=CC(=C1)C(=O)OC(C2=CN=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NNC5=C4C=C(C=C5)C6=NC=NN6)C7=NNC8=C7C=C(C=C8)C9=NC=NN9
InChIInChI=1S/C38H26N12O3/c51-37(44-27-10-6-21(7-11-27)32-28-16-23(35-40-19-42-49-35)8-12-30(28)45-47-32)34(26-5-2-14-39-18-26)53-38(52)25-4-1-3-22(15-25)33-29-17-24(36-41-20-43-50-36)9-13-31(29)46-48-33/h1-20,34H,(H,44,51)(H,45,47)(H,46,48)(H,40,42,49)(H,41,43,50)
InChIKeyJDSOSMATGYZULD-UHFFFAOYSA-N
MW698.70 g/mol
LogP5.30
Rot. Bonds10

About [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate

[2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate (PubChem CID 69803978) has the molecular formula C38H26N12O3 and a molecular weight of 698.70 g/mol. Its IUPAC name is [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate.

Molecular Properties

Compound Name[2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate
PubChem CID69803978
Molecular FormulaC38H26N12O3
Molecular Weight698.70 g/mol
Exact Mass698.23
IUPAC Name[2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate
SMILESC1=CC(=CC(=C1)C(=O)OC(C2=CN=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NNC5=C4C=C(C=C5)C6=NC=NN6)C7=NNC8=C7C=C(C=C8)C9=NC=NN9
InChIInChI=1S/C38H26N12O3/c51-37(44-27-10-6-21(7-11-27)32-28-16-23(35-40-19-42-49-35)8-12-30(28)45-47-32)34(26-5-2-14-39-18-26)53-38(52)25-4-1-3-22(15-25)33-29-17-24(36-41-20-43-50-36)9-13-31(29)46-48-33/h1-20,34H,(H,44,51)(H,45,47)(H,46,48)(H,40,42,49)(H,41,43,50)
InChIKeyJDSOSMATGYZULD-UHFFFAOYSA-N
XLogP5.30
TPSA209.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity1260

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.70
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate?
The IUPAC name of [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate (CID 69803978) is [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate.
What is the SMILES notation for [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate?
The canonical SMILES for [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate is C1=CC(=CC(=C1)C(=O)OC(C2=CN=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NNC5=C4C=C(C=C5)C6=NC=NN6)C7=NNC8=C7C=C(C=C8)C9=NC=NN9.
What is the InChIKey of [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate?
The InChIKey is JDSOSMATGYZULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N12O3/c51-37(44-27-10-6-21(7-11-27)32-28-16-23(35-40-19-42-49-35)8-12-30(28)45-47-32)34(26-5-2-14-39-18-26)53-38(52)25-4-1-3-22(15-25)33-29-17-24(36-41-20-43-50-36)9-13-31(29)46-48-33/h1-20,34H,(H,44,51)(H,45,47)(H,46,48)(H,40,42,49)(H,41,43,50).
What are the key properties of [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate?
[2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate has a molecular weight of 698.70 g/mol, XLogP of 5.30, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-pyridin-3-yl-2-[4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]anilino]ethyl] 3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzoate is sourced from PubChem (CID 69803978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).