1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C27H25F3N8O — CID 58529503

IUPAC1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1ncnn2c(CN3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccc4nn(Cc5ccccc5)cc4c3)c12
InChIInChI=1S/C27H25F3N8O/c28-27(29,30)26(39)36-10-8-35(9-11-36)16-21-13-22(24-25(31)32-17-33-38(21)24)19-6-7-23-20(12-19)15-37(34-23)14-18-4-2-1-3-5-18/h1-7,12-13,15,17H,8-11,14,16H2,(H2,31,32,33)
InChIKeyYYDHWCOIBPVAPW-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 58529503) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID58529503
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1ncnn2c(CN3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccc4nn(Cc5ccccc5)cc4c3)c12
InChIInChI=1S/C27H25F3N8O/c28-27(29,30)26(39)36-10-8-35(9-11-36)16-21-13-22(24-25(31)32-17-33-38(21)24)19-6-7-23-20(12-19)15-37(34-23)14-18-4-2-1-3-5-18/h1-7,12-13,15,17H,8-11,14,16H2,(H2,31,32,33)
InChIKeyYYDHWCOIBPVAPW-UHFFFAOYSA-N
XLogP3.58
TPSA97.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

5-(2-benzylindazol-6-yl)-7-[4-(4,4-difluoropiperidin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529397
2-[1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-4-yl]ethanol
CID 58529903
1-[3-[[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]azetidin-1-yl]-2-(dimethylamino)ethanone
CID 58529925
(3R)-1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]piperidin-3-ol
CID 58529724
1-[4-[[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]ethanone
CID 59231992
(1S,4S)-5-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]butyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 71133954
1-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 58529890
5-(2-benzylindazol-6-yl)-7-[4-(2-piperidin-1-ylethylamino)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529608
tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529337
8-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
CID 58529928
2-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl-methylamino]ethanol
CID 58529721
5-[2-(cyclohexa-1,5-dien-1-ylmethyl)indazol-6-yl]-7-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 143458775

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 58529503) is 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is Nc1ncnn2c(CN3CCN(C(=O)C(F)(F)F)CC3)cc(-c3ccc4nn(Cc5ccccc5)cc4c3)c12.
What is the InChIKey of 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is YYDHWCOIBPVAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c28-27(29,30)26(39)36-10-8-35(9-11-36)16-21-13-22(24-25(31)32-17-33-38(21)24)19-6-7-23-20(12-19)15-37(34-23)14-18-4-2-1-3-5-18/h1-7,12-13,15,17H,8-11,14,16H2,(H2,31,32,33).
What are the key properties of 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 534.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(2-benzylindazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58529503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).