tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate

C24H25FN6O6 — CID 59460585

About tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate (PubChem CID 59460585) has the molecular formula C24H25FN6O6 and a molecular weight of 512.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate
• PubChem CID: 59460585
• Molecular Formula: C24H25FN6O6
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.18
• IUPAC Name: tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate
• SMILES: C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25FN6O6/c1-12(23(35)37-24(2,3)4)28-22(34)17-8-16(30-20-14(25)10-27-31(17)20)21(33)26-9-13-5-6-18-15(7-13)29-19(32)11-36-18/h5-8,10,12H,9,11H2,1-4H3,(H,26,33)(H,28,34)(H,29,32)/t12-/m0/s1
• InChIKey: NIISUJMNNOLHPK-LBPRGKRZSA-N
• XLogP: 1.59
• TPSA: 153.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate (CID 59460585) is tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate?

The InChIKey is NIISUJMNNOLHPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H25FN6O6/c1-12(23(35)37-24(2,3)4)28-22(34)17-8-16(30-20-14(25)10-27-31(17)20)21(33)26-9-13-5-6-18-15(7-13)29-19(32)11-36-18/h5-8,10,12H,9,11H2,1-4H3,(H,26,33)(H,28,34)(H,29,32)/t12-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate?

tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate has a molecular weight of 512.50 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate is sourced from PubChem (CID 59460585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).