ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane

C24H30F3N5O5 — CID 145224721

About ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane

ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane (PubChem CID 145224721) has the molecular formula C24H30F3N5O5 and a molecular weight of 525.53 g/mol. Its IUPAC name is ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane.

Molecular Properties

• Compound Name: ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane
• PubChem CID: 145224721
• Molecular Formula: C24H30F3N5O5
• Molecular Weight: 525.53 g/mol
• Exact Mass: 525.22
• IUPAC Name: ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane
• SMILES: CCOC(=O)c1cnn2ccc(NCc3cc(F)ccc3OC[C@@H](F)NC(=O)OC(C)(C)C)nc12.CF
• InChI: InChI=1S/C23H27F2N5O5.CH3F/c1-5-33-21(31)16-12-27-30-9-8-19(29-20(16)30)26-11-14-10-15(24)6-7-17(14)34-13-18(25)28-22(32)35-23(2,3)4;1-2/h6-10,12,18H,5,11,13H2,1-4H3,(H,26,29)(H,28,32);1H3/t18-;/m0./s1
• InChIKey: SSPBIZQYVTWRAG-FERBBOLQSA-N
• XLogP: 4.44
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane?

The IUPAC name of ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane (CID 145224721) is ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane.

What is the SMILES notation for ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane?

The canonical SMILES for ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane is CCOC(=O)c1cnn2ccc(NCc3cc(F)ccc3OC[C@@H](F)NC(=O)OC(C)(C)C)nc12.CF.

What is the InChIKey of ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane?

The InChIKey is SSPBIZQYVTWRAG-FERBBOLQSA-N. The full InChI is InChI=1S/C23H27F2N5O5.CH3F/c1-5-33-21(31)16-12-27-30-9-8-19(29-20(16)30)26-11-14-10-15(24)6-7-17(14)34-13-18(25)28-22(32)35-23(2,3)4;1-2/h6-10,12,18H,5,11,13H2,1-4H3,(H,26,29)(H,28,32);1H3/t18-;/m0./s1.

What are the key properties of ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane?

ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane has a molecular weight of 525.53 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane is sourced from PubChem (CID 145224721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).