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

C36H31N11O7 — CID 139322874

IUPAC5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3cc(-c4ccnc(-c5nc(NC(=O)c6ccc(Cn7ccccc7=O)o6)n[nH]5)c4)ccn3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N11O7/c1-51-27-14-20(15-28(52-2)31(27)53-3)16-29(48)39-35-40-32(43-45-35)24-17-21(9-11-37-24)22-10-12-38-25(18-22)33-41-36(46-44-33)42-34(50)26-8-7-23(54-26)19-47-13-5-4-6-30(47)49/h4-15,17-18H,16,19H2,1-3H3,(H2,39,40,43,45,48)(H2,41,42,44,46,50)
InChIKeyWERLMLSNKRRZQT-UHFFFAOYSA-N
MW729.71 g/mol
LogP3.98
Rot. Bonds13

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

5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 139322874) has the molecular formula C36H31N11O7 and a molecular weight of 729.71 g/mol. Its IUPAC name is 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID139322874
Molecular FormulaC36H31N11O7
Molecular Weight729.71 g/mol
Exact Mass729.24
IUPAC Name5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCOc1cc(CC(=O)Nc2n[nH]c(-c3cc(-c4ccnc(-c5nc(NC(=O)c6ccc(Cn7ccccc7=O)o6)n[nH]5)c4)ccn3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N11O7/c1-51-27-14-20(15-28(52-2)31(27)53-3)16-29(48)39-35-40-32(43-45-35)24-17-21(9-11-37-24)22-10-12-38-25(18-22)33-41-36(46-44-33)42-34(50)26-8-7-23(54-26)19-47-13-5-4-6-30(47)49/h4-15,17-18H,16,19H2,1-3H3,(H2,39,40,43,45,48)(H2,41,42,44,46,50)
InChIKeyWERLMLSNKRRZQT-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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 139322874) is 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide is COc1cc(CC(=O)Nc2n[nH]c(-c3cc(-c4ccnc(-c5nc(NC(=O)c6ccc(Cn7ccccc7=O)o6)n[nH]5)c4)ccn3)n2)cc(OC)c1OC.
What is the InChIKey of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is WERLMLSNKRRZQT-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)39-35-40-32(43-45-35)24-17-21(9-11-37-24)22-10-12-38-25(18-22)33-41-36(46-44-33)42-34(50)26-8-7-23(54-26)19-47-13-5-4-6-30(47)49/h4-15,17-18H,16,19H2,1-3H3,(H2,39,40,43,45,48)(H2,41,42,44,46,50).
What are the key properties of 5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[(2-oxo-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-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-1-pyridinyl)methyl]-N-[5-[4-[2-[3-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]-1H-1,2,4-triazol-5-yl]-4-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 139322874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).