4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

C26H21FN6O2 — CID 175734522

IUPAC4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESCCc1cc(-c2ccc(-c3ccn(-c4ccccc4)c(=O)c3C(N)=O)cc2F)c2c(N)ncnn12
InChIInChI=1S/C26H21FN6O2/c1-2-16-13-20(23-24(28)30-14-31-33(16)23)19-9-8-15(12-21(19)27)18-10-11-32(17-6-4-3-5-7-17)26(35)22(18)25(29)34/h3-14H,2H2,1H3,(H2,29,34)(H2,28,30,31)
InChIKeyZTSAFBOQWDGSMT-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.60
Rot. Bonds5

About 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide

4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (PubChem CID 175734522) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
PubChem CID175734522
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide
SMILESCCc1cc(-c2ccc(-c3ccn(-c4ccccc4)c(=O)c3C(N)=O)cc2F)c2c(N)ncnn12
InChIInChI=1S/C26H21FN6O2/c1-2-16-13-20(23-24(28)30-14-31-33(16)23)19-9-8-15(12-21(19)27)18-10-11-32(17-6-4-3-5-7-17)26(35)22(18)25(29)34/h3-14H,2H2,1H3,(H2,29,34)(H2,28,30,31)
InChIKeyZTSAFBOQWDGSMT-UHFFFAOYSA-N
XLogP3.60
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The IUPAC name of 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide (CID 175734522) is 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide.
What is the SMILES notation for 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The canonical SMILES for 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is CCc1cc(-c2ccc(-c3ccn(-c4ccccc4)c(=O)c3C(N)=O)cc2F)c2c(N)ncnn12.
What is the InChIKey of 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
The InChIKey is ZTSAFBOQWDGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-2-16-13-20(23-24(28)30-14-31-33(16)23)19-9-8-15(12-21(19)27)18-10-11-32(17-6-4-3-5-7-17)26(35)22(18)25(29)34/h3-14H,2H2,1H3,(H2,29,34)(H2,28,30,31).
What are the key properties of 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide?
4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-7-ethylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-3-fluorophenyl]-2-oxo-1-phenylpyridine-3-carboxamide is sourced from PubChem (CID 175734522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).