3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H22F2N6O5 — CID 70845639

About 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70845639) has the molecular formula C26H22F2N6O5 and a molecular weight of 536.50 g/mol. Its IUPAC name is 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 70845639
• Molecular Formula: C26H22F2N6O5
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(F)Oc1ccccc1CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C26H22F2N6O5/c1-14(27)39-21-5-3-2-4-16(21)11-30-26(37)20-9-19(33-24-17(28)12-31-34(20)24)25(36)29-10-15-6-7-22-18(8-15)32-23(35)13-38-22/h2-9,12,14H,10-11,13H2,1H3,(H,29,36)(H,30,37)(H,32,35)
• InChIKey: WDBKFNQMUPBCIC-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 135.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70845639) is 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)Oc1ccccc1CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.

What is the InChIKey of 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is WDBKFNQMUPBCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O5/c1-14(27)39-21-5-3-2-4-16(21)11-30-26(37)20-9-19(33-24-17(28)12-31-34(20)24)25(36)29-10-15-6-7-22-18(8-15)32-23(35)13-38-22/h2-9,12,14H,10-11,13H2,1H3,(H,29,36)(H,30,37)(H,32,35).

What are the key properties of 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 536.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-[[2-(1-fluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70845639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).