3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide

C22H18ClN7O2 — CID 175757426

IUPAC3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2oc3ccccc3c2-n2cnc(Cl)c2)n1
InChIInChI=1S/C22H18ClN7O2/c1-13(2)30-12-25-28-21(30)15-7-5-9-18(26-15)27-22(31)20-19(29-10-17(23)24-11-29)14-6-3-4-8-16(14)32-20/h3-13H,1-2H3,(H,26,27,31)
InChIKeySVWYSHZUTSPTPW-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.76
Rot. Bonds5

About 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide

3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide (PubChem CID 175757426) has the molecular formula C22H18ClN7O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
PubChem CID175757426
Molecular FormulaC22H18ClN7O2
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2oc3ccccc3c2-n2cnc(Cl)c2)n1
InChIInChI=1S/C22H18ClN7O2/c1-13(2)30-12-25-28-21(30)15-7-5-9-18(26-15)27-22(31)20-19(29-10-17(23)24-11-29)14-6-3-4-8-16(14)32-20/h3-13H,1-2H3,(H,26,27,31)
InChIKeySVWYSHZUTSPTPW-UHFFFAOYSA-N
XLogP4.76
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide (CID 175757426) is 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2oc3ccccc3c2-n2cnc(Cl)c2)n1.
What is the InChIKey of 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
The InChIKey is SVWYSHZUTSPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2/c1-13(2)30-12-25-28-21(30)15-7-5-9-18(26-15)27-22(31)20-19(29-10-17(23)24-11-29)14-6-3-4-8-16(14)32-20/h3-13H,1-2H3,(H,26,27,31).
What are the key properties of 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide?
3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide has a molecular weight of 447.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 175757426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).