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

C26H21FN6O4 — CID 59463052

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

7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59463052) has the molecular formula C26H21FN6O4 and a molecular weight of 500.49 g/mol. Its IUPAC name is 7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-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-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59463052
• Molecular Formula: C26H21FN6O4
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.16
• IUPAC Name: 7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: O=C1COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5ccccc54)n4ncc(F)c4n3)cc2N1
• InChI: InChI=1S/C26H21FN6O4/c27-17-12-29-33-21(26(36)32-18-7-6-15-3-1-2-4-16(15)18)10-20(31-24(17)33)25(35)28-11-14-5-8-22-19(9-14)30-23(34)13-37-22/h1-5,8-10,12,18H,6-7,11,13H2,(H,28,35)(H,30,34)(H,32,36)/t18-/m0/s1
• InChIKey: GWDIVKFDAQUWEV-SFHVURJKSA-N
• XLogP: 2.55
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-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-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59463052) is 7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-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-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-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-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5ccccc54)n4ncc(F)c4n3)cc2N1.

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

The InChIKey is GWDIVKFDAQUWEV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21FN6O4/c27-17-12-29-33-21(26(36)32-18-7-6-15-3-1-2-4-16(15)18)10-20(31-24(17)33)25(35)28-11-14-5-8-22-19(9-14)30-23(34)13-37-22/h1-5,8-10,12,18H,6-7,11,13H2,(H,28,35)(H,30,34)(H,32,36)/t18-/m0/s1.

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

7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 500.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59463052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).