tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate

C24H25F2N7O3 — CID 118233449

About tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 118233449) has the molecular formula C24H25F2N7O3 and a molecular weight of 497.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate
• PubChem CID: 118233449
• Molecular Formula: C24H25F2N7O3
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.20
• IUPAC Name: tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C24H25F2N7O3/c1-24(2,3)36-23(34)28-10-9-27-21-17(26)13-29-22(30-21)19-12-20(18-8-11-35-32-18)33(31-19)14-15-6-4-5-7-16(15)25/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,34)(H,27,29,30)
• InChIKey: IDPCQUXULZUERF-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 119.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate (CID 118233449) is tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

What is the InChIKey of tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

The InChIKey is IDPCQUXULZUERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3/c1-24(2,3)36-23(34)28-10-9-27-21-17(26)13-29-22(30-21)19-12-20(18-8-11-35-32-18)33(31-19)14-15-6-4-5-7-16(15)25/h4-8,11-13H,9-10,14H2,1-3H3,(H,28,34)(H,27,29,30).

What are the key properties of tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 497.51 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 118233449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).