4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide

C26H23F3N6O3 — CID 155309766

IUPAC4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)cc3)c3c(N)ncnn3c2CO)cc1
InChIInChI=1S/C26H23F3N6O3/c1-14(2)24(37)34-18-9-7-15(8-10-18)20-19(11-36)35-22(23(30)32-13-33-35)21(20)16-3-5-17(6-4-16)25(38)31-12-26(27,28)29/h3-10,13,36H,1,11-12H2,2H3,(H,31,38)(H,34,37)(H2,30,32,33)
InChIKeyXNIMBOYICDAYAV-UHFFFAOYSA-N
MW524.50 g/mol
LogP3.94
Rot. Bonds7

About 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 155309766) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID155309766
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)cc3)c3c(N)ncnn3c2CO)cc1
InChIInChI=1S/C26H23F3N6O3/c1-14(2)24(37)34-18-9-7-15(8-10-18)20-19(11-36)35-22(23(30)32-13-33-35)21(20)16-3-5-17(6-4-16)25(38)31-12-26(27,28)29/h3-10,13,36H,1,11-12H2,2H3,(H,31,38)(H,34,37)(H2,30,32,33)
InChIKeyXNIMBOYICDAYAV-UHFFFAOYSA-N
XLogP3.94
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 155309766) is 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC(F)(F)F)cc3)c3c(N)ncnn3c2CO)cc1.
What is the InChIKey of 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is XNIMBOYICDAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c1-14(2)24(37)34-18-9-7-15(8-10-18)20-19(11-36)35-22(23(30)32-13-33-35)21(20)16-3-5-17(6-4-16)25(38)31-12-26(27,28)29/h3-10,13,36H,1,11-12H2,2H3,(H,31,38)(H,34,37)(H2,30,32,33).
What are the key properties of 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 524.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-(hydroxymethyl)-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 155309766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).