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

C20H17FN8 — CID 137394144

IUPAC3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCn1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C20H17FN8/c1-28-8-7-16(27-28)20-19(13-5-6-18-23-12-24-29(18)11-13)25-17(26-20)10-22-15-4-2-3-14(21)9-15/h2-9,11-12,22H,10H2,1H3,(H,25,26)
InChIKeyMPSHLXZAVIQJOM-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.27
Rot. Bonds5

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

3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (PubChem CID 137394144) has the molecular formula C20H17FN8 and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-fluoro-N-[[5-(1-methylpyrazol-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-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
PubChem CID137394144
Molecular FormulaC20H17FN8
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
SMILESCn1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C20H17FN8/c1-28-8-7-16(27-28)20-19(13-5-6-18-23-12-24-29(18)11-13)25-17(26-20)10-22-15-4-2-3-14(21)9-15/h2-9,11-12,22H,10H2,1H3,(H,25,26)
InChIKeyMPSHLXZAVIQJOM-UHFFFAOYSA-N
XLogP3.27
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.27
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-methylpyrazol-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-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline (CID 137394144) is 3-fluoro-N-[[5-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is Cn1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of 3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
The InChIKey is MPSHLXZAVIQJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8/c1-28-8-7-16(27-28)20-19(13-5-6-18-23-12-24-29(18)11-13)25-17(26-20)10-22-15-4-2-3-14(21)9-15/h2-9,11-12,22H,10H2,1H3,(H,25,26).
What are the key properties of 3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline?
3-fluoro-N-[[5-(1-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline has a molecular weight of 388.41 g/mol, XLogP of 3.27, 5 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-methylpyrazol-3-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 137394144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).