3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C24H30FN7O7S — CID 91276053

About 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91276053) has the molecular formula C24H30FN7O7S and a molecular weight of 579.61 g/mol. Its IUPAC name is 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91276053
• Molecular Formula: C24H30FN7O7S
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.19
• IUPAC Name: 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCC4COCC(=O)N4)nc4c(F)cnn34)(CC1)CC2
• InChI: InChI=1S/C24H30FN7O7S/c1-40(37,38)31-22(36)24-5-2-23(3-6-24,4-7-24)13-27-21(35)17-8-16(30-19-15(25)10-28-32(17)19)20(34)26-9-14-11-39-12-18(33)29-14/h8,10,14H,2-7,9,11-13H2,1H3,(H,26,34)(H,27,35)(H,29,33)(H,31,36)
• InChIKey: ACYIEEGUQFNPET-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 189.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91276053) is 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CS(=O)(=O)NC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCC4COCC(=O)N4)nc4c(F)cnn34)(CC1)CC2.

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

The InChIKey is ACYIEEGUQFNPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O7S/c1-40(37,38)31-22(36)24-5-2-23(3-6-24,4-7-24)13-27-21(35)17-8-16(30-19-15(25)10-28-32(17)19)20(34)26-9-14-11-39-12-18(33)29-14/h8,10,14H,2-7,9,11-13H2,1H3,(H,26,34)(H,27,35)(H,29,33)(H,31,36).

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

3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 579.61 g/mol, XLogP of -0.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91276053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).