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

C24H22FN7 — CID 137394459

IUPAC3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline
SMILESCC(C)n1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C24H22FN7/c1-15(2)32-11-8-20(31-32)24-23(16-6-7-19-21(12-16)27-10-9-26-19)29-22(30-24)14-28-18-5-3-4-17(25)13-18/h3-13,15,28H,14H2,1-2H3,(H,29,30)
InChIKeyNKZGAXMGVHAQAA-UHFFFAOYSA-N
MW427.49 g/mol
LogP5.22
Rot. Bonds6

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

3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline (PubChem CID 137394459) has the molecular formula C24H22FN7 and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline
PubChem CID137394459
Molecular FormulaC24H22FN7
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline
SMILESCC(C)n1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C24H22FN7/c1-15(2)32-11-8-20(31-32)24-23(16-6-7-19-21(12-16)27-10-9-26-19)29-22(30-24)14-28-18-5-3-4-17(25)13-18/h3-13,15,28H,14H2,1-2H3,(H,29,30)
InChIKeyNKZGAXMGVHAQAA-UHFFFAOYSA-N
XLogP5.22
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline (CID 137394459) is 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-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-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline is CC(C)n1ccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3nccnc3c2)n1.
What is the InChIKey of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline?
The InChIKey is NKZGAXMGVHAQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7/c1-15(2)32-11-8-20(31-32)24-23(16-6-7-19-21(12-16)27-10-9-26-19)29-22(30-24)14-28-18-5-3-4-17(25)13-18/h3-13,15,28H,14H2,1-2H3,(H,29,30).
What are the key properties of 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline?
3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline has a molecular weight of 427.49 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-(1-propan-2-ylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 137394459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).