(4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)

C78H68BClN18O5 — CID 157245524

IUPAC(4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)
SMILESCC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)Nc1ccc(B(O)O)cc1.Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)ccn2n1
InChIInChI=1S/2C26H22N6O.C18H14ClN5.C8H10BNO3/c2*1-18(33)29-21-12-10-20(11-13-21)25-30-26(28-17-22-9-5-6-15-27-22)24-23(14-16-32(24)31-25)19-7-3-2-4-8-19;19-18-22-17(21-12-14-8-4-5-10-20-14)16-15(9-11-24(16)23-18)13-6-2-1-3-7-13;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2*2-16H,17H2,1H3,(H,29,33)(H,28,30,31);1-11H,12H2,(H,21,22,23);2-5,12-13H,1H3,(H,10,11)
InChIKeyAVSDYHVHGKRTLX-UHFFFAOYSA-N
MW1383.79 g/mol
LogP13.44
Rot. Bonds18

About (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)

(4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide) (PubChem CID 157245524) has the molecular formula C78H68BClN18O5 and a molecular weight of 1383.79 g/mol. Its IUPAC name is (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide).

Molecular Properties

Compound Name(4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)
PubChem CID157245524
Molecular FormulaC78H68BClN18O5
Molecular Weight1383.79 g/mol
Exact Mass1382.54
IUPAC Name(4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)
SMILESCC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)Nc1ccc(B(O)O)cc1.Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)ccn2n1
InChIInChI=1S/2C26H22N6O.C18H14ClN5.C8H10BNO3/c2*1-18(33)29-21-12-10-20(11-13-21)25-30-26(28-17-22-9-5-6-15-27-22)24-23(14-16-32(24)31-25)19-7-3-2-4-8-19;19-18-22-17(21-12-14-8-4-5-10-20-14)16-15(9-11-24(16)23-18)13-6-2-1-3-7-13;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2*2-16H,17H2,1H3,(H,29,33)(H,28,30,31);1-11H,12H2,(H,21,22,23);2-5,12-13H,1H3,(H,10,11)
InChIKeyAVSDYHVHGKRTLX-UHFFFAOYSA-N
XLogP13.44
TPSA293.09 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.79
LogP ≤ 513.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)?
The IUPAC name of (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide) (CID 157245524) is (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide).
What is the SMILES notation for (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)?
The canonical SMILES for (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide) is CC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)Nc1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1.CC(=O)Nc1ccc(B(O)O)cc1.Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)ccn2n1.
What is the InChIKey of (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)?
The InChIKey is AVSDYHVHGKRTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22N6O.C18H14ClN5.C8H10BNO3/c2*1-18(33)29-21-12-10-20(11-13-21)25-30-26(28-17-22-9-5-6-15-27-22)24-23(14-16-32(24)31-25)19-7-3-2-4-8-19;19-18-22-17(21-12-14-8-4-5-10-20-14)16-15(9-11-24(16)23-18)13-6-2-1-3-7-13;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2*2-16H,17H2,1H3,(H,29,33)(H,28,30,31);1-11H,12H2,(H,21,22,23);2-5,12-13H,1H3,(H,10,11).
What are the key properties of (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide)?
(4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide) has a molecular weight of 1383.79 g/mol, XLogP of 13.44, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)boronic acid;2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;bis(N-[4-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide) is sourced from PubChem (CID 157245524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).