7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H28F3N5O4 — CID 59462511

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462511) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462511
• Molecular Formula: C27H28F3N5O4
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)F)c4)nc4ccnn34)(CC1)CC2
• InChI: InChI=1S/C27H28F3N5O4/c1-16(36)27-8-5-26(6-9-27,7-10-27)15-32-24(38)20-13-19(34-22-4-11-33-35(20)22)23(37)31-14-17-2-3-18(28)21(12-17)39-25(29)30/h2-4,11-13,25H,5-10,14-15H2,1H3,(H,31,37)(H,32,38)
• InChIKey: IZWFUSKEZRWRDI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462511) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)F)c4)nc4ccnn34)(CC1)CC2.

What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is IZWFUSKEZRWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-16(36)27-8-5-26(6-9-27,7-10-27)15-32-24(38)20-13-19(34-22-4-11-33-35(20)22)23(37)31-14-17-2-3-18(28)21(12-17)39-25(29)30/h2-4,11-13,25H,5-10,14-15H2,1H3,(H,31,37)(H,32,38).

What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).