2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride

C27H28ClF2N5O4 — CID 172696293

IUPAC2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1.Cl
InChIInChI=1S/C27H27F2N5O4.ClH/c1-17-3-5-21(28)20(13-17)26(35)32-19-4-6-23(22(29)14-19)38-27-25-18(2)24(15-34(25)31-16-30-27)37-12-9-33-7-10-36-11-8-33;/h3-6,13-16H,7-12H2,1-2H3,(H,32,35);1H
InChIKeyCJBCJNZPLKDFBH-UHFFFAOYSA-N
MW560.00 g/mol
LogP4.80
Rot. Bonds8

About 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride

2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride (PubChem CID 172696293) has the molecular formula C27H28ClF2N5O4 and a molecular weight of 560.00 g/mol. Its IUPAC name is 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride
PubChem CID172696293
Molecular FormulaC27H28ClF2N5O4
Molecular Weight560.00 g/mol
Exact Mass559.18
IUPAC Name2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1.Cl
InChIInChI=1S/C27H27F2N5O4.ClH/c1-17-3-5-21(28)20(13-17)26(35)32-19-4-6-23(22(29)14-19)38-27-25-18(2)24(15-34(25)31-16-30-27)37-12-9-33-7-10-36-11-8-33;/h3-6,13-16H,7-12H2,1-2H3,(H,32,35);1H
InChIKeyCJBCJNZPLKDFBH-UHFFFAOYSA-N
XLogP4.80
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.00
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride 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

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-2,4-dimethoxybenzamide
CID 11721060
N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-nitrobenzamide
CID 11628154
2-cyclopropyl-N-[[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
CID 21081468
N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride
CID 172860741
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
N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide
CID 21081793
2,4-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 46833073
1-[3-fluoro-4-[5-(morpholin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-3-[2-(4-fluorophenyl)-1-hydroxyethyl]urea
CID 143163671
N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 56644082
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 24866828
N-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-4-methoxyimino-1,5,6,7-tetrahydroindazole-3-carboxamide
CID 140523209

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride?
The IUPAC name of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride (CID 172696293) is 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride?
The canonical SMILES for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride is Cc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1.Cl.
What is the InChIKey of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride?
The InChIKey is CJBCJNZPLKDFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4.ClH/c1-17-3-5-21(28)20(13-17)26(35)32-19-4-6-23(22(29)14-19)38-27-25-18(2)24(15-34(25)31-16-30-27)37-12-9-33-7-10-36-11-8-33;/h3-6,13-16H,7-12H2,1-2H3,(H,32,35);1H.
What are the key properties of 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride?
2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride has a molecular weight of 560.00 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-fluoro-4-[5-methyl-6-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 172696293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).