7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H23ClF2N6O2 — CID 59462200

About 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462200) has the molecular formula C23H23ClF2N6O2 and a molecular weight of 488.93 g/mol. Its IUPAC name is 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462200
• Molecular Formula: C23H23ClF2N6O2
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.15
• IUPAC Name: 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCN(CC2)CC3)n2ncc(F)c2n1
• InChI: InChI=1S/C23H23ClF2N6O2/c24-15-9-14(1-2-16(15)25)11-27-21(33)18-10-19(32-20(30-18)17(26)12-29-32)22(34)28-13-23-3-6-31(7-4-23)8-5-23/h1-2,9-10,12H,3-8,11,13H2,(H,27,33)(H,28,34)
• InChIKey: XTOHBDUSVAHZPZ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462200) is 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC23CCN(CC2)CC3)n2ncc(F)c2n1.

What is the InChIKey of 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is XTOHBDUSVAHZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O2/c24-15-9-14(1-2-16(15)25)11-27-21(33)18-10-19(32-20(30-18)17(26)12-29-32)22(34)28-13-23-3-6-31(7-4-23)8-5-23/h1-2,9-10,12H,3-8,11,13H2,(H,27,33)(H,28,34).

What are the key properties of 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 488.93 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).