4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile

C27H20N8 — CID 155099288

IUPAC4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(C[C@H](c4ccccc4)c4cc(N)nc5n[nH]nc45)[nH]c3c2)cc1
InChIInChI=1S/C27H20N8/c28-15-16-6-8-17(9-7-16)19-10-11-22-23(12-19)31-25(30-22)14-20(18-4-2-1-3-5-18)21-13-24(29)32-27-26(21)33-35-34-27/h1-13,20H,14H2,(H,30,31)(H3,29,32,33,34,35)/t20-/m1/s1
InChIKeyRREXLFUOOXRYAQ-HXUWFJFHSA-N
MW456.51 g/mol
LogP4.72
Rot. Bonds5

About 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile

4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile (PubChem CID 155099288) has the molecular formula C27H20N8 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile
PubChem CID155099288
Molecular FormulaC27H20N8
Molecular Weight456.51 g/mol
Exact Mass456.18
IUPAC Name4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3nc(C[C@H](c4ccccc4)c4cc(N)nc5n[nH]nc45)[nH]c3c2)cc1
InChIInChI=1S/C27H20N8/c28-15-16-6-8-17(9-7-16)19-10-11-22-23(12-19)31-25(30-22)14-20(18-4-2-1-3-5-18)21-13-24(29)32-27-26(21)33-35-34-27/h1-13,20H,14H2,(H,30,31)(H3,29,32,33,34,35)/t20-/m1/s1
InChIKeyRREXLFUOOXRYAQ-HXUWFJFHSA-N
XLogP4.72
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-7-phenyl-3H-benzimidazole-5-carbonitrile
CID 155099335
4-[(1R)-2-[6-(4-chlorophenyl)-1H-benzimidazol-2-yl]-1-phenylethyl]-6-hydrazinylpyridine-2,5-diamine
CID 155113001
4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-1H-benzimidazol-4-yl]benzamide
CID 155099385
2-(6-phenyl-1H-benzimidazol-2-yl)ethanamine
CID 155970920
7-[2-(2-chlorophenyl)-1-phenylethyl]-2H-triazolo[4,5-b]pyridin-5-amine;ethane;7-[1-(3-fluorophenyl)ethyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371916
7-[1-(2-fluorophenyl)-2-phenylethyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 130431877
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile
CID 78145014
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-chlorobenzonitrile
CID 130365243
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
7-[4-(4-benzylpiperidin-1-yl)-1-phenylbutyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 145371932

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]-3H-benzimidazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile (CID 155099288) is 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile is N#Cc1ccc(-c2ccc3nc(C[C@H](c4ccccc4)c4cc(N)nc5n[nH]nc45)[nH]c3c2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile?
The InChIKey is RREXLFUOOXRYAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H20N8/c28-15-16-6-8-17(9-7-16)19-10-11-22-23(12-19)31-25(30-22)14-20(18-4-2-1-3-5-18)21-13-24(29)32-27-26(21)33-35-34-27/h1-13,20H,14H2,(H,30,31)(H3,29,32,33,34,35)/t20-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile?
4-[2-[(2R)-2-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-2-phenylethyl]-3H-benzimidazol-5-yl]benzonitrile has a molecular weight of 456.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 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]-3H-benzimidazol-5-yl]benzonitrile is sourced from PubChem (CID 155099288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).