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

C24H24FN5O6 — CID 158528928

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

tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate (PubChem CID 158528928) has the molecular formula C24H24FN5O6 and a molecular weight of 497.48 g/mol. Its IUPAC name is tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
• PubChem CID: 158528928
• Molecular Formula: C24H24FN5O6
• Molecular Weight: 497.48 g/mol
• Exact Mass: 497.17
• IUPAC Name: tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)CC(=O)CO3)nc2c(F)cnn12
• InChI: InChI=1S/C24H24FN5O6/c1-24(2,3)36-20(32)11-27-23(34)18-8-17(29-21-16(25)10-28-30(18)21)22(33)26-9-13-4-5-19-14(6-13)7-15(31)12-35-19/h4-6,8,10H,7,9,11-12H2,1-3H3,(H,26,33)(H,27,34)
• InChIKey: VXSLFVPBTFDVTA-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate (CID 158528928) is tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate.

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

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

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

The InChIKey is VXSLFVPBTFDVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O6/c1-24(2,3)36-20(32)11-27-23(34)18-8-17(29-21-16(25)10-28-30(18)21)22(33)26-9-13-4-5-19-14(6-13)7-15(31)12-35-19/h4-6,8,10H,7,9,11-12H2,1-3H3,(H,26,33)(H,27,34).

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

tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate has a molecular weight of 497.48 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate is sourced from PubChem (CID 158528928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).