5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C22H25ClFN5O5 — CID 118256567

About 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 118256567) has the molecular formula C22H25ClFN5O5 and a molecular weight of 493.92 g/mol. Its IUPAC name is 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 118256567
• Molecular Formula: C22H25ClFN5O5
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.15
• IUPAC Name: 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: CN(Cc1c(OCCNC(=O)OC(C)(C)C)ccc(F)c1Cl)c1ccn2ncc(C(=O)O)c2n1
• InChI: InChI=1S/C22H25ClFN5O5/c1-22(2,3)34-21(32)25-8-10-33-16-6-5-15(24)18(23)14(16)12-28(4)17-7-9-29-19(27-17)13(11-26-29)20(30)31/h5-7,9,11H,8,10,12H2,1-4H3,(H,25,32)(H,30,31)
• InChIKey: HARBXLRPJCOHPA-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 118256567) is 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CN(Cc1c(OCCNC(=O)OC(C)(C)C)ccc(F)c1Cl)c1ccn2ncc(C(=O)O)c2n1.

What is the InChIKey of 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is HARBXLRPJCOHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O5/c1-22(2,3)34-21(32)25-8-10-33-16-6-5-15(24)18(23)14(16)12-28(4)17-7-9-29-19(27-17)13(11-26-29)20(30)31/h5-7,9,11H,8,10,12H2,1-4H3,(H,25,32)(H,30,31).

What are the key properties of 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 493.92 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-3-fluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 118256567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).