3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H21FN6O4 — CID 161060970

About 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 161060970) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 161060970
• Molecular Formula: C22H21FN6O4
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.16
• IUPAC Name: 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CN1CC(NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)CO4)nc3c(F)cnn23)C1
• InChI: InChI=1S/C22H21FN6O4/c1-28-9-14(10-28)26-22(32)18-6-17(27-20-16(23)8-25-29(18)20)21(31)24-7-12-2-3-19-13(4-12)5-15(30)11-33-19/h2-4,6,8,14H,5,7,9-11H2,1H3,(H,24,31)(H,26,32)
• InChIKey: OLDSXJUCCKFMGB-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 161060970) is 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN1CC(NC(=O)c2cc(C(=O)NCc3ccc4c(c3)CC(=O)CO4)nc3c(F)cnn23)C1.

What is the InChIKey of 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is OLDSXJUCCKFMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c1-28-9-14(10-28)26-22(32)18-6-17(27-20-16(23)8-25-29(18)20)21(31)24-7-12-2-3-19-13(4-12)5-15(30)11-33-19/h2-4,6,8,14H,5,7,9-11H2,1H3,(H,24,31)(H,26,32).

What are the key properties of 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 452.45 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-(1-methylazetidin-3-yl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 161060970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).