2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide

C21H21FN6O2 — CID 118961979

IUPAC2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(OC)c4)n3)ccc21
InChIInChI=1S/C21H21FN6O2/c1-3-27-18-7-5-14(8-16(18)11-23-27)10-21(29)25-20-12-24-28(26-20)13-15-4-6-17(22)19(9-15)30-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,25,26,29)
InChIKeyMIQGVHSORBBIRD-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.02
Rot. Bonds7

About 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide

2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide (PubChem CID 118961979) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
PubChem CID118961979
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide
SMILESCCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(OC)c4)n3)ccc21
InChIInChI=1S/C21H21FN6O2/c1-3-27-18-7-5-14(8-16(18)11-23-27)10-21(29)25-20-12-24-28(26-20)13-15-4-6-17(22)19(9-15)30-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,25,26,29)
InChIKeyMIQGVHSORBBIRD-UHFFFAOYSA-N
XLogP3.02
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The IUPAC name of 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide (CID 118961979) is 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide.
What is the SMILES notation for 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The canonical SMILES for 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide is CCn1ncc2cc(CC(=O)Nc3cnn(Cc4ccc(F)c(OC)c4)n3)ccc21.
What is the InChIKey of 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
The InChIKey is MIQGVHSORBBIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-3-27-18-7-5-14(8-16(18)11-23-27)10-21(29)25-20-12-24-28(26-20)13-15-4-6-17(22)19(9-15)30-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,25,26,29).
What are the key properties of 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide?
2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide has a molecular weight of 408.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylindazol-5-yl)-N-[2-[(4-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]acetamide is sourced from PubChem (CID 118961979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).