3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide

C22H18FN5O2 — CID 123415862

IUPAC3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cc2c(NC(=O)Cc3ccc(F)cc3)nn3cccnc23)c1
InChIInChI=1S/C22H18FN5O2/c23-17-7-5-14(6-8-17)13-19(29)26-21-18(22-25-9-2-10-28(22)27-21)12-15-3-1-4-16(11-15)20(24)30/h1-11H,12-13H2,(H2,24,30)(H,26,27,29)
InChIKeyKPMINPXQVAKSKN-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.74
Rot. Bonds6

About 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide

3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide (PubChem CID 123415862) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide
PubChem CID123415862
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(Cc2c(NC(=O)Cc3ccc(F)cc3)nn3cccnc23)c1
InChIInChI=1S/C22H18FN5O2/c23-17-7-5-14(6-8-17)13-19(29)26-21-18(22-25-9-2-10-28(22)27-21)12-15-3-1-4-16(11-15)20(24)30/h1-11H,12-13H2,(H2,24,30)(H,26,27,29)
InChIKeyKPMINPXQVAKSKN-UHFFFAOYSA-N
XLogP2.74
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide (CID 123415862) is 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide is NC(=O)c1cccc(Cc2c(NC(=O)Cc3ccc(F)cc3)nn3cccnc23)c1.
What is the InChIKey of 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide?
The InChIKey is KPMINPXQVAKSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c23-17-7-5-14(6-8-17)13-19(29)26-21-18(22-25-9-2-10-28(22)27-21)12-15-3-1-4-16(11-15)20(24)30/h1-11H,12-13H2,(H2,24,30)(H,26,27,29).
What are the key properties of 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide?
3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide has a molecular weight of 403.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(4-fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]benzamide is sourced from PubChem (CID 123415862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).