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

C26H22F2N6O5 — CID 59462222

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

7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462222) has the molecular formula C26H22F2N6O5 and a molecular weight of 536.50 g/mol. Its IUPAC name is 7-N-[[3-(1,1-difluoroethoxy)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: 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462222
• Molecular Formula: C26H22F2N6O5
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.16
• IUPAC Name: 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)c1
• InChI: InChI=1S/C26H22F2N6O5/c1-26(27,28)39-17-4-2-3-15(9-17)12-30-25(37)20-11-19(32-22-7-8-31-34(20)22)24(36)29-13-16-5-6-21-18(10-16)33-23(35)14-38-21/h2-11H,12-14H2,1H3,(H,29,36)(H,30,37)(H,33,35)
• InChIKey: HSJKNFXPGYFGTI-UHFFFAOYSA-N
• XLogP: 2.91
• 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	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-(1,1-difluoroethoxy)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 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462222) is 7-N-[[3-(1,1-difluoroethoxy)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 7-N-[[3-(1,1-difluoroethoxy)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 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)c1.

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

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

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

7-N-[[3-(1,1-difluoroethoxy)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 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[3-(1,1-difluoroethoxy)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 59462222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).