5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide

C36H31N11O7 — CID 129301395

IUPAC5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3ccc(-c4ccn(Cc5ccc(C(=O)Nc6n[nH]c(-c7ccccn7)n6)o5)c(=O)c4)cn3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N11O7/c1-51-27-14-20(15-28(52-2)31(27)53-3)16-29(48)39-35-40-33(44-45-35)25-9-7-22(18-38-25)21-11-13-47(30(49)17-21)19-23-8-10-26(54-23)34(50)42-36-41-32(43-46-36)24-6-4-5-12-37-24/h4-15,17-18H,16,19H2,1-3H3,(H2,39,40,44,45,48)(H2,41,42,43,46,50)
InChIKeyJUFVYOKDORBTDT-UHFFFAOYSA-N
MW729.71 g/mol
LogP3.98
Rot. Bonds13

About 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide

5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide (PubChem CID 129301395) has the molecular formula C36H31N11O7 and a molecular weight of 729.71 g/mol. Its IUPAC name is 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide
PubChem CID129301395
Molecular FormulaC36H31N11O7
Molecular Weight729.71 g/mol
Exact Mass729.24
IUPAC Name5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3ccc(-c4ccn(Cc5ccc(C(=O)Nc6n[nH]c(-c7ccccn7)n6)o5)c(=O)c4)cn3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N11O7/c1-51-27-14-20(15-28(52-2)31(27)53-3)16-29(48)39-35-40-33(44-45-35)25-9-7-22(18-38-25)21-11-13-47(30(49)17-21)19-23-8-10-26(54-23)34(50)42-36-41-32(43-46-36)24-6-4-5-12-37-24/h4-15,17-18H,16,19H2,1-3H3,(H2,39,40,44,45,48)(H2,41,42,43,46,50)
InChIKeyJUFVYOKDORBTDT-UHFFFAOYSA-N
XLogP3.98
TPSA229.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.71
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-5-methoxy-4-propoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 55729923
4-ethoxy-3-methoxy-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992058
N-(6-methoxy-3-pyridinyl)-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 33281766
5-[(4-fluorophenoxy)methyl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 60511213
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9246371
6-oxo-1-propyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridazine-3-carboxamide
CID 87018833
2-phenylsulfanyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 87018830
4-methyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992065
2-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918272
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 55843797
trans-(1R,2R)-2-(2-methoxyphenyl)-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
CID 95294636
5-[(2-oxo-1-pyridinyl)methyl]-N-quinolin-5-ylfuran-2-carboxamide
CID 86917103

Frequently Asked Questions

What is the IUPAC name of 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide (CID 129301395) is 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide is COc1cc(CC(=O)Nc2n[nH]c(-c3ccc(-c4ccn(Cc5ccc(C(=O)Nc6n[nH]c(-c7ccccn7)n6)o5)c(=O)c4)cn3)n2)cc(OC)c1OC.
What is the InChIKey of 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide?
The InChIKey is JUFVYOKDORBTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N11O7/c1-51-27-14-20(15-28(52-2)31(27)53-3)16-29(48)39-35-40-33(44-45-35)25-9-7-22(18-38-25)21-11-13-47(30(49)17-21)19-23-8-10-26(54-23)34(50)42-36-41-32(43-46-36)24-6-4-5-12-37-24/h4-15,17-18H,16,19H2,1-3H3,(H2,39,40,44,45,48)(H2,41,42,43,46,50).
What are the key properties of 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide?
5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide has a molecular weight of 729.71 g/mol, XLogP of 3.98, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-oxo-4-[6-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-1-pyridinyl]methyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)furan-2-carboxamide is sourced from PubChem (CID 129301395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).