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

C26H23FN6O4 — CID 59462030

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

3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462030) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is 3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-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-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 59462030
• Molecular Formula: C26H23FN6O4
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.18
• IUPAC Name: 3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1
• InChI: InChI=1S/C26H23FN6O4/c1-14-3-6-17(7-4-14)15(2)30-26(36)21-10-20(32-24-18(27)12-29-33(21)24)25(35)28-11-16-5-8-22-19(9-16)31-23(34)13-37-22/h3-10,12,15H,11,13H2,1-2H3,(H,28,35)(H,30,36)(H,31,34)/t15-/m0/s1
• InChIKey: OKFWVXWNUCYBLP-HNNXBMFYSA-N
• XLogP: 2.93
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-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-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462030) is 3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-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-[(1S)-1-(4-methylphenyl)ethyl]-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-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cc1.

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

The InChIKey is OKFWVXWNUCYBLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-14-3-6-17(7-4-14)15(2)30-26(36)21-10-20(32-24-18(27)12-29-33(21)24)25(35)28-11-16-5-8-22-19(9-16)31-23(34)13-37-22/h3-10,12,15H,11,13H2,1-2H3,(H,28,35)(H,30,36)(H,31,34)/t15-/m0/s1.

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

3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 502.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).