6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C33H25N11O4 — CID 129301410

IUPAC6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(Oc1ccccc1C#N)C(=O)Nc1n[nH]c(-c2ccc(-c3ccc4c(c3)OC(C(=O)Nc3n[nH]c(-c5ccccn5)n3)C4)cn2)n1
InChIInChI=1S/C33H25N11O4/c1-18(47-25-8-3-2-6-21(25)16-34)30(45)39-32-38-29(42-43-32)24-12-11-22(17-36-24)19-9-10-20-15-27(48-26(20)14-19)31(46)40-33-37-28(41-44-33)23-7-4-5-13-35-23/h2-14,17-18,27H,15H2,1H3,(H2,37,40,41,44,46)(H2,38,39,42,43,45)
InChIKeyHKEMSONSEFELGD-UHFFFAOYSA-N
MW639.64 g/mol
LogP3.93
Rot. Bonds9

About 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 129301410) has the molecular formula C33H25N11O4 and a molecular weight of 639.64 g/mol. Its IUPAC name is 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID129301410
Molecular FormulaC33H25N11O4
Molecular Weight639.64 g/mol
Exact Mass639.21
IUPAC Name6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCC(Oc1ccccc1C#N)C(=O)Nc1n[nH]c(-c2ccc(-c3ccc4c(c3)OC(C(=O)Nc3n[nH]c(-c5ccccn5)n3)C4)cn2)n1
InChIInChI=1S/C33H25N11O4/c1-18(47-25-8-3-2-6-21(25)16-34)30(45)39-32-38-29(42-43-32)24-12-11-22(17-36-24)19-9-10-20-15-27(48-26(20)14-19)31(46)40-33-37-28(41-44-33)23-7-4-5-13-35-23/h2-14,17-18,27H,15H2,1H3,(H2,37,40,41,44,46)(H2,38,39,42,43,45)
InChIKeyHKEMSONSEFELGD-UHFFFAOYSA-N
XLogP3.93
TPSA209.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.64
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 129301410) is 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is CC(Oc1ccccc1C#N)C(=O)Nc1n[nH]c(-c2ccc(-c3ccc4c(c3)OC(C(=O)Nc3n[nH]c(-c5ccccn5)n3)C4)cn2)n1.
What is the InChIKey of 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is HKEMSONSEFELGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N11O4/c1-18(47-25-8-3-2-6-21(25)16-34)30(45)39-32-38-29(42-43-32)24-12-11-22(17-36-24)19-9-10-20-15-27(48-26(20)14-19)31(46)40-33-37-28(41-44-33)23-7-4-5-13-35-23/h2-14,17-18,27H,15H2,1H3,(H2,37,40,41,44,46)(H2,38,39,42,43,45).
What are the key properties of 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 639.64 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-[2-(2-cyanophenoxy)propanoylamino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 129301410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).