3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H27F2N5O4 — CID 157210360

About 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 157210360) has the molecular formula C27H27F2N5O4 and a molecular weight of 523.54 g/mol. Its IUPAC name is 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-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-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 157210360
• Molecular Formula: C27H27F2N5O4
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(F)(CC4)CC5)n4ncc(F)c4n3)cc2C1
• InChI: InChI=1S/C27H27F2N5O4/c28-19-13-32-34-21(25(37)31-15-26-3-6-27(29,7-4-26)8-5-26)11-20(33-23(19)34)24(36)30-12-16-1-2-22-17(9-16)10-18(35)14-38-22/h1-2,9,11,13H,3-8,10,12,14-15H2,(H,30,36)(H,31,37)
• InChIKey: ARUZHAFUXLTYOZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-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-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 157210360) is 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-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-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-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-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(F)(CC4)CC5)n4ncc(F)c4n3)cc2C1.

What is the InChIKey of 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is ARUZHAFUXLTYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4/c28-19-13-32-34-21(25(37)31-15-26-3-6-27(29,7-4-26)8-5-26)11-20(33-23(19)34)24(36)30-12-16-1-2-22-17(9-16)10-18(35)14-38-22/h1-2,9,11,13H,3-8,10,12,14-15H2,(H,30,36)(H,31,37).

What are the key properties of 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 523.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-[(4-fluoro-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 157210360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).