3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide

C27H25N7O2 — CID 173124659

IUPAC3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide
SMILESNC(=O)c1cccc(CCc2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)c1NC(=O)Cc1ccccc1
InChIInChI=1S/C27H25N7O2/c28-26-19-11-9-18(14-21(19)33-34-26)22-15-30-23(31-22)12-10-17-7-4-8-20(27(29)36)25(17)32-24(35)13-16-5-2-1-3-6-16/h1-9,11,14-15H,10,12-13H2,(H2,29,36)(H,30,31)(H,32,35)(H3,28,33,34)
InChIKeyXWCWBCKXCXUGMP-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.60
Rot. Bonds8

About 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide

3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide (PubChem CID 173124659) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

Compound Name3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide
PubChem CID173124659
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide
SMILESNC(=O)c1cccc(CCc2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)c1NC(=O)Cc1ccccc1
InChIInChI=1S/C27H25N7O2/c28-26-19-11-9-18(14-21(19)33-34-26)22-15-30-23(31-22)12-10-17-7-4-8-20(27(29)36)25(17)32-24(35)13-16-5-2-1-3-6-16/h1-9,11,14-15H,10,12-13H2,(H2,29,36)(H,30,31)(H,32,35)(H3,28,33,34)
InChIKeyXWCWBCKXCXUGMP-UHFFFAOYSA-N
XLogP3.60
TPSA155.57 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide?
The IUPAC name of 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide (CID 173124659) is 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide.
What is the SMILES notation for 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide?
The canonical SMILES for 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide is NC(=O)c1cccc(CCc2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)c1NC(=O)Cc1ccccc1.
What is the InChIKey of 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide?
The InChIKey is XWCWBCKXCXUGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c28-26-19-11-9-18(14-21(19)33-34-26)22-15-30-23(31-22)12-10-17-7-4-8-20(27(29)36)25(17)32-24(35)13-16-5-2-1-3-6-16/h1-9,11,14-15H,10,12-13H2,(H2,29,36)(H,30,31)(H,32,35)(H3,28,33,34).
What are the key properties of 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide?
3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide has a molecular weight of 479.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]ethyl]-2-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 173124659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).