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

C27H27F4N5O4 — CID 59462617

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462617) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462617
• Molecular Formula: C27H27F4N5O4
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.20
• IUPAC Name: 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)F)c4)nc4c(F)cnn34)(CC1)CC2
• InChI: InChI=1S/C27H27F4N5O4/c1-15(37)27-7-4-26(5-8-27,6-9-27)14-33-24(39)20-11-19(35-22-18(29)13-34-36(20)22)23(38)32-12-16-2-3-17(28)21(10-16)40-25(30)31/h2-3,10-11,13,25H,4-9,12,14H2,1H3,(H,32,38)(H,33,39)
• InChIKey: YRGSLJZGXZIMLJ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	4.20
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]-3-fluoropyrazolo[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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462617) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[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]-3-fluoropyrazolo[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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(OC(F)F)c4)nc4c(F)cnn34)(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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is YRGSLJZGXZIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O4/c1-15(37)27-7-4-26(5-8-27,6-9-27)14-33-24(39)20-11-19(35-22-18(29)13-34-36(20)22)23(38)32-12-16-2-3-17(28)21(10-16)40-25(30)31/h2-3,10-11,13,25H,4-9,12,14H2,1H3,(H,32,38)(H,33,39).

What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 561.54 g/mol, XLogP of 4.20, 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]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).