6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde

C52H47F3N14O5S2 — CID 162010504

IUPAC6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.O=CC(F)(F)F
InChIInChI=1S/C27H27N7O2S.C23H19N7O2S.C2HF3O/c1-27(2,3)33-37(35,36)23-18-28-17-22(30-23)25-31-26(29-16-19-10-6-4-7-11-19)24-21(14-15-34(24)32-25)20-12-8-5-9-13-20;24-33(31,32)20-15-25-14-19(27-20)22-28-23(26-13-16-7-3-1-4-8-16)21-18(11-12-30(21)29-22)17-9-5-2-6-10-17;3-2(4,5)1-6/h4-15,17-18,33H,16H2,1-3H3,(H,29,31,32);1-12,14-15H,13H2,(H2,24,31,32)(H,26,28,29);1H
InChIKeyYTKGYJCNZUCYHZ-UHFFFAOYSA-N
MW1069.17 g/mol
LogP8.40
Rot. Bonds13

About 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde

6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde (PubChem CID 162010504) has the molecular formula C52H47F3N14O5S2 and a molecular weight of 1069.17 g/mol. Its IUPAC name is 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde
PubChem CID162010504
Molecular FormulaC52H47F3N14O5S2
Molecular Weight1069.17 g/mol
Exact Mass1068.32
IUPAC Name6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.O=CC(F)(F)F
InChIInChI=1S/C27H27N7O2S.C23H19N7O2S.C2HF3O/c1-27(2,3)33-37(35,36)23-18-28-17-22(30-23)25-31-26(29-16-19-10-6-4-7-11-19)24-21(14-15-34(24)32-25)20-12-8-5-9-13-20;24-33(31,32)20-15-25-14-19(27-20)22-28-23(26-13-16-7-3-1-4-8-16)21-18(11-12-30(21)29-22)17-9-5-2-6-10-17;3-2(4,5)1-6/h4-15,17-18,33H,16H2,1-3H3,(H,29,31,32);1-12,14-15H,13H2,(H2,24,31,32)(H,26,28,29);1H
InChIKeyYTKGYJCNZUCYHZ-UHFFFAOYSA-N
XLogP8.40
TPSA259.40 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.17
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

5-[3-(4-Pyridin-2-ylpiperazin-1-yl)sulfonylimidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 145964594
5-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-3-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-sulfonamide
CID 59613273
2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridin-3-yl]ethanesulfonamide
CID 78320833
5-[4-[1-(4-Fluorophenyl)ethylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78321782
5-[4-[(2,6-Difluorophenyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78321784
5-[5-Phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78322097
5-[5-(3-Fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 78323034
5-(5-(4-Fluorophenyl)-4-((pyridin-2-ylmethyl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 78323680
5-[5-(2-Fluorophenyl)-4-[(3-fluoro-2-pyridinyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386071
5-[4-[(3-Fluoro-2-pyridinyl)methylamino]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386123
N-(tert-Butyl)-2-(difluoromethyl)-5-(5-phenyl-4-((pyridin-2-ylmethyl)amino) pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 90386127
5-[5-(2-Fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386144

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde (CID 162010504) is 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.NS(=O)(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)n1.O=CC(F)(F)F.
What is the InChIKey of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is YTKGYJCNZUCYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S.C23H19N7O2S.C2HF3O/c1-27(2,3)33-37(35,36)23-18-28-17-22(30-23)25-31-26(29-16-19-10-6-4-7-11-19)24-21(14-15-34(24)32-25)20-12-8-5-9-13-20;24-33(31,32)20-15-25-14-19(27-20)22-28-23(26-13-16-7-3-1-4-8-16)21-18(11-12-30(21)29-22)17-9-5-2-6-10-17;3-2(4,5)1-6/h4-15,17-18,33H,16H2,1-3H3,(H,29,31,32);1-12,14-15H,13H2,(H2,24,31,32)(H,26,28,29);1H.
What are the key properties of 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde?
6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1069.17 g/mol, XLogP of 8.40, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-tert-butylpyrazine-2-sulfonamide;6-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrazine-2-sulfonamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162010504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).