7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H21F3N6O5 — CID 59462618

About 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462618) has the molecular formula C26H21F3N6O5 and a molecular weight of 554.49 g/mol. Its IUPAC name is 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462618
• Molecular Formula: C26H21F3N6O5
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.15
• IUPAC Name: 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4OC(C)(F)F)n4ncc(F)c4n3)cc21
• InChI: InChI=1S/C26H21F3N6O5/c1-26(28,29)40-20-6-4-3-5-15(20)12-31-24(37)19-10-17(33-22-16(27)13-32-35(19)22)23(36)30-11-14-7-8-21-18(9-14)34(2)25(38)39-21/h3-10,13H,11-12H2,1-2H3,(H,30,36)(H,31,37)
• InChIKey: DOVHTKJOXUHWJS-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 132.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462618) is 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

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

The canonical SMILES for 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4OC(C)(F)F)n4ncc(F)c4n3)cc21.

What is the InChIKey of 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is DOVHTKJOXUHWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O5/c1-26(28,29)40-20-6-4-3-5-15(20)12-31-24(37)19-10-17(33-22-16(27)13-32-35(19)22)23(36)30-11-14-7-8-21-18(9-14)34(2)25(38)39-21/h3-10,13H,11-12H2,1-2H3,(H,30,36)(H,31,37).

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

7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 554.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).