N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide

C29H31F2N7O4 — CID 58799074

IUPACN'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
SMILESCc1c(CNCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C29H31F2N7O4/c1-19-20(16-32-8-9-37-10-12-41-13-11-37)17-38-28(19)29(33-18-34-38)42-25-7-6-23(14-24(25)31)36-27(40)15-26(39)35-22-4-2-21(30)3-5-22/h2-7,14,17-18,32H,8-13,15-16H2,1H3,(H,35,39)(H,36,40)
InChIKeyBQWKANPACPSXHN-UHFFFAOYSA-N
MW579.61 g/mol
LogP3.50
Rot. Bonds11

About N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide

N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 58799074) has the molecular formula C29H31F2N7O4 and a molecular weight of 579.61 g/mol. Its IUPAC name is N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
PubChem CID58799074
Molecular FormulaC29H31F2N7O4
Molecular Weight579.61 g/mol
Exact Mass579.24
IUPAC NameN'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide
SMILESCc1c(CNCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C29H31F2N7O4/c1-19-20(16-32-8-9-37-10-12-41-13-11-37)17-38-28(19)29(33-18-34-38)42-25-7-6-23(14-24(25)31)36-27(40)15-26(39)35-22-4-2-21(30)3-5-22/h2-7,14,17-18,32H,8-13,15-16H2,1H3,(H,35,39)(H,36,40)
InChIKeyBQWKANPACPSXHN-UHFFFAOYSA-N
XLogP3.50
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 21081523
CID 21081523
CID 163278998
CID 163278998
CID 145981325
CID 145981325
CID 168281665
CID 168281665
CID 11497322
CID 11497322
CID 11504713
CID 11504713
CID 11504995
CID 11504995
CID 11546617
CID 11546617
CID 11555216
CID 11555216
CID 11555957
CID 11555957
CID 11584471
CID 11584471
CID 11613348
CID 11613348

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide (CID 58799074) is N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide is Cc1c(CNCCN2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12.
What is the InChIKey of N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is BQWKANPACPSXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O4/c1-19-20(16-32-8-9-37-10-12-41-13-11-37)17-38-28(19)29(33-18-34-38)42-25-7-6-23(14-24(25)31)36-27(40)15-26(39)35-22-4-2-21(30)3-5-22/h2-7,14,17-18,32H,8-13,15-16H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide?
N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 579.61 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-[5-methyl-6-[(2-morpholin-4-ylethylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 58799074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).