3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline

C22H21FN8 — CID 137394113

IUPAC3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCC(C)n1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H21FN8/c1-14(2)30-9-8-18(29-30)22-21(15-6-7-20-25-13-26-31(20)12-15)27-19(28-22)11-24-17-5-3-4-16(23)10-17/h3-10,12-14,24H,11H2,1-2H3,(H,27,28)
InChIKeyQLWVMMRUGJPUOP-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.32
Rot. Bonds6

About 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline

3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (PubChem CID 137394113) has the molecular formula C22H21FN8 and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
PubChem CID137394113
Molecular FormulaC22H21FN8
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Name3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCC(C)n1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H21FN8/c1-14(2)30-9-8-18(29-30)22-21(15-6-7-20-25-13-26-31(20)12-15)27-19(28-22)11-24-17-5-3-4-16(23)10-17/h3-10,12-14,24H,11H2,1-2H3,(H,27,28)
InChIKeyQLWVMMRUGJPUOP-UHFFFAOYSA-N
XLogP4.32
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (CID 137394113) is 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is CC(C)n1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The InChIKey is QLWVMMRUGJPUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8/c1-14(2)30-9-8-18(29-30)22-21(15-6-7-20-25-13-26-31(20)12-15)27-19(28-22)11-24-17-5-3-4-16(23)10-17/h3-10,12-14,24H,11H2,1-2H3,(H,27,28).
What are the key properties of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline has a molecular weight of 416.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 137394113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).