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

C31H24N10O4 — CID 129301576

IUPACN-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(COc1ccccc1)Nc1n[nH]c(-c2ccc(-c3ccc(-c4nc(NC(=O)c5ccc6c(c5)CCO6)n[nH]4)nc3)cn2)n1
InChIInChI=1S/C31H24N10O4/c42-26(17-45-22-4-2-1-3-5-22)34-30-35-27(38-40-30)23-9-6-20(15-32-23)21-7-10-24(33-16-21)28-36-31(41-39-28)37-29(43)19-8-11-25-18(14-19)12-13-44-25/h1-11,14-16H,12-13,17H2,(H2,34,35,38,40,42)(H2,36,37,39,41,43)
InChIKeyCZKVQBRVVIWBPF-UHFFFAOYSA-N
MW600.60 g/mol
LogP3.92
Rot. Bonds9

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

N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 129301576) has the molecular formula C31H24N10O4 and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID129301576
Molecular FormulaC31H24N10O4
Molecular Weight600.60 g/mol
Exact Mass600.20
IUPAC NameN-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(COc1ccccc1)Nc1n[nH]c(-c2ccc(-c3ccc(-c4nc(NC(=O)c5ccc6c(c5)CCO6)n[nH]4)nc3)cn2)n1
InChIInChI=1S/C31H24N10O4/c42-26(17-45-22-4-2-1-3-5-22)34-30-35-27(38-40-30)23-9-6-20(15-32-23)21-7-10-24(33-16-21)28-36-31(41-39-28)37-29(43)19-8-11-25-18(14-19)12-13-44-25/h1-11,14-16H,12-13,17H2,(H2,34,35,38,40,42)(H2,36,37,39,41,43)
InChIKeyCZKVQBRVVIWBPF-UHFFFAOYSA-N
XLogP3.92
TPSA185.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.60
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 129301576) is N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(COc1ccccc1)Nc1n[nH]c(-c2ccc(-c3ccc(-c4nc(NC(=O)c5ccc6c(c5)CCO6)n[nH]4)nc3)cn2)n1.
What is the InChIKey of N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is CZKVQBRVVIWBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N10O4/c42-26(17-45-22-4-2-1-3-5-22)34-30-35-27(38-40-30)23-9-6-20(15-32-23)21-7-10-24(33-16-21)28-36-31(41-39-28)37-29(43)19-8-11-25-18(14-19)12-13-44-25/h1-11,14-16H,12-13,17H2,(H2,34,35,38,40,42)(H2,36,37,39,41,43).
What are the key properties of N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 600.60 g/mol, XLogP of 3.92, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[6-[3-[(2-phenoxyacetyl)amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-2-pyridinyl]-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 129301576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).