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

C27H27F2N5O4 — CID 11613348

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
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1
InChIInChI=1S/C27H27F2N5O4/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)
InChIKeyGXNJVTWXIDPNSY-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.38
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

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 (PubChem CID 11613348) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 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.

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
PubChem CID11613348
Molecular FormulaC27H27F2N5O4
Molecular Weight523.54 g/mol
Exact Mass523.20
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
SMILESCc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1
InChIInChI=1S/C27H27F2N5O4/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)
InChIKeyGXNJVTWXIDPNSY-UHFFFAOYSA-N
XLogP4.38
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.38
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 with MolForge

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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?
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 (CID 11613348) 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.
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?
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 is Cc1ccc(F)c(C(=O)Nc2ccc(Oc3ncnn4cc(OCCN5CCOCC5)c(C)c34)c(F)c2)c1.
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?
The InChIKey is GXNJVTWXIDPNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/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).
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?
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 has a molecular weight of 523.54 g/mol, XLogP of 4.38, 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 is sourced from PubChem (CID 11613348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).