1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid

C25H26N6O4 — CID 75235551

IUPAC1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid
SMILESC#Cc1cccc(Nc2ncnn3ccc(CN4CCC(NC(=O)OCC=C)C(C(=O)O)C4)c23)c1
InChIInChI=1S/C25H26N6O4/c1-3-12-35-25(34)29-21-9-10-30(15-20(21)24(32)33)14-18-8-11-31-22(18)23(26-16-27-31)28-19-7-5-6-17(4-2)13-19/h2-3,5-8,11,13,16,20-21H,1,9-10,12,14-15H2,(H,29,34)(H,32,33)(H,26,27,28)
InChIKeyJHIYGJPLTHOGDJ-UHFFFAOYSA-N
MW474.52 g/mol
LogP2.64
Rot. Bonds8

About 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid

1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 75235551) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID75235551
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid
SMILESC#Cc1cccc(Nc2ncnn3ccc(CN4CCC(NC(=O)OCC=C)C(C(=O)O)C4)c23)c1
InChIInChI=1S/C25H26N6O4/c1-3-12-35-25(34)29-21-9-10-30(15-20(21)24(32)33)14-18-8-11-31-22(18)23(26-16-27-31)28-19-7-5-6-17(4-2)13-19/h2-3,5-8,11,13,16,20-21H,1,9-10,12,14-15H2,(H,29,34)(H,32,33)(H,26,27,28)
InChIKeyJHIYGJPLTHOGDJ-UHFFFAOYSA-N
XLogP2.64
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
(4R)-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 143077729
3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
CID 87617349
[(3R,4R)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 66952707
[(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl] carbamate
CID 11395795
(3R,4R)-4-amino-1-[[4-(3-fluoroanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952815
(3R,4S)-4-amino-1-[[4-(3-methylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66953057
(3R,4S)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952654
(3S,4R)-4-amino-1-[[4-[3-(difluoromethoxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 68688095
4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-ol
CID 135772772
5-[[(3S,4R)-4-amino-3-(sulfamoylamino)piperidin-1-yl]methyl]-4-(3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazine
CID 70823928
1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 71016631

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid (CID 75235551) is 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid is C#Cc1cccc(Nc2ncnn3ccc(CN4CCC(NC(=O)OCC=C)C(C(=O)O)C4)c23)c1.
What is the InChIKey of 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is JHIYGJPLTHOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-3-12-35-25(34)29-21-9-10-30(15-20(21)24(32)33)14-18-8-11-31-22(18)23(26-16-27-31)28-19-7-5-6-17(4-2)13-19/h2-3,5-8,11,13,16,20-21H,1,9-10,12,14-15H2,(H,29,34)(H,32,33)(H,26,27,28).
What are the key properties of 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid?
1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 75235551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).