4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide

C27H22N8O — CID 155099385

IUPAC4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2cccc3[nH]c(C[C@H](c4ccccc4)c4cc(N)nc5n[nH]nc45)nc23)cc1
InChIInChI=1S/C27H22N8O/c28-22-13-20(25-27(31-22)34-35-33-25)19(15-5-2-1-3-6-15)14-23-30-21-8-4-7-18(24(21)32-23)16-9-11-17(12-10-16)26(29)36/h1-13,19H,14H2,(H2,29,36)(H,30,32)(H3,28,31,33,34,35)/t19-/m1/s1
InChIKeyFQVAUPLOCIOCSD-LJQANCHMSA-N
MW474.53 g/mol
LogP3.95
Rot. Bonds6

About 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide

4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide (PubChem CID 155099385) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide
PubChem CID155099385
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide
SMILESNC(=O)c1ccc(-c2cccc3[nH]c(C[C@H](c4ccccc4)c4cc(N)nc5n[nH]nc45)nc23)cc1
InChIInChI=1S/C27H22N8O/c28-22-13-20(25-27(31-22)34-35-33-25)19(15-5-2-1-3-6-15)14-23-30-21-8-4-7-18(24(21)32-23)16-9-11-17(12-10-16)26(29)36/h1-13,19H,14H2,(H2,29,36)(H,30,32)(H3,28,31,33,34,35)/t19-/m1/s1
InChIKeyFQVAUPLOCIOCSD-LJQANCHMSA-N
XLogP3.95
TPSA152.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide?
The IUPAC name of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide (CID 155099385) is 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide.
What is the SMILES notation for 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide?
The canonical SMILES for 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide is NC(=O)c1ccc(-c2cccc3[nH]c(C[C@H](c4ccccc4)c4cc(N)nc5n[nH]nc45)nc23)cc1.
What is the InChIKey of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide?
The InChIKey is FQVAUPLOCIOCSD-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22N8O/c28-22-13-20(25-27(31-22)34-35-33-25)19(15-5-2-1-3-6-15)14-23-30-21-8-4-7-18(24(21)32-23)16-9-11-17(12-10-16)26(29)36/h1-13,19H,14H2,(H2,29,36)(H,30,32)(H3,28,31,33,34,35)/t19-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide?
4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide has a molecular weight of 474.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide is sourced from PubChem (CID 155099385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).