[1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine

C78H75BN20O2 — CID 159588862

IUPAC[1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine
SMILESCc1cccc(-c2[nH]c(CCc3ccc4c(c3)C(CN)OB4O)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CCc3ccc4c(c3)CCC4N)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CCc3cccc4c3CCC4C)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C27H26N6.C26H25N7.C25H24BN7O2/c1-17-9-12-22-19(6-4-7-21(17)22)10-13-24-31-26(20-11-14-25-28-16-29-33(25)15-20)27(32-24)23-8-3-5-18(2)30-23;1-16-3-2-4-22(30-16)26-25(19-8-12-24-28-15-29-33(24)14-19)31-23(32-26)11-6-17-5-9-20-18(13-17)7-10-21(20)27;1-15-3-2-4-20(30-15)25-24(17-7-10-23-28-14-29-33(23)13-17)31-22(32-25)9-6-16-5-8-19-18(11-16)21(12-27)35-26(19)34/h3-8,11,14-17H,9-10,12-13H2,1-2H3,(H,31,32);2-5,8-9,12-15,21H,6-7,10-11,27H2,1H3,(H,31,32);2-5,7-8,10-11,13-14,21,34H,6,9,12,27H2,1H3,(H,31,32)
InChIKeyMJZBPGSHJODFJO-UHFFFAOYSA-N
MW1335.41 g/mol
LogP11.54
Rot. Bonds16

About [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine

[1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 159588862) has the molecular formula C78H75BN20O2 and a molecular weight of 1335.41 g/mol. Its IUPAC name is [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name[1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID159588862
Molecular FormulaC78H75BN20O2
Molecular Weight1335.41 g/mol
Exact Mass1334.65
IUPAC Name[1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine
SMILESCc1cccc(-c2[nH]c(CCc3ccc4c(c3)C(CN)OB4O)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CCc3ccc4c(c3)CCC4N)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CCc3cccc4c3CCC4C)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C27H26N6.C26H25N7.C25H24BN7O2/c1-17-9-12-22-19(6-4-7-21(17)22)10-13-24-31-26(20-11-14-25-28-16-29-33(25)15-20)27(32-24)23-8-3-5-18(2)30-23;1-16-3-2-4-22(30-16)26-25(19-8-12-24-28-15-29-33(24)14-19)31-23(32-26)11-6-17-5-9-20-18(13-17)7-10-21(20)27;1-15-3-2-4-20(30-15)25-24(17-7-10-23-28-14-29-33(23)13-17)31-22(32-25)9-6-16-5-8-19-18(11-16)21(12-27)35-26(19)34/h3-8,11,14-17H,9-10,12-13H2,1-2H3,(H,31,32);2-5,8-9,12-15,21H,6-7,10-11,27H2,1H3,(H,31,32);2-5,7-8,10-11,13-14,21,34H,6,9,12,27H2,1H3,(H,31,32)
InChIKeyMJZBPGSHJODFJO-UHFFFAOYSA-N
XLogP11.54
TPSA296.78 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.41
LogP ≤ 511.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine (CID 159588862) is [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine is Cc1cccc(-c2[nH]c(CCc3ccc4c(c3)C(CN)OB4O)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CCc3ccc4c(c3)CCC4N)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(-c2[nH]c(CCc3cccc4c3CCC4C)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is MJZBPGSHJODFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6.C26H25N7.C25H24BN7O2/c1-17-9-12-22-19(6-4-7-21(17)22)10-13-24-31-26(20-11-14-25-28-16-29-33(25)15-20)27(32-24)23-8-3-5-18(2)30-23;1-16-3-2-4-22(30-16)26-25(19-8-12-24-28-15-29-33(24)14-19)31-23(32-26)11-6-17-5-9-20-18(13-17)7-10-21(20)27;1-15-3-2-4-20(30-15)25-24(17-7-10-23-28-14-29-33(23)13-17)31-22(32-25)9-6-16-5-8-19-18(11-16)21(12-27)35-26(19)34/h3-8,11,14-17H,9-10,12-13H2,1-2H3,(H,31,32);2-5,8-9,12-15,21H,6-7,10-11,27H2,1H3,(H,31,32);2-5,7-8,10-11,13-14,21,34H,6,9,12,27H2,1H3,(H,31,32).
What are the key properties of [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine?
[1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 1335.41 g/mol, XLogP of 11.54, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-3H-2,1-benzoxaborol-3-yl]methanamine;6-[2-[2-(1-methyl-2,3-dihydro-1H-inden-4-yl)ethyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine;5-[2-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]ethyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 159588862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).