2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide

C23H31FN6O3 — CID 167058923

About 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide

2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 167058923) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
• PubChem CID: 167058923
• Molecular Formula: C23H31FN6O3
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.24
• IUPAC Name: 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
• SMILES: CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CC(C)(C)C)no3)cc2F)c(C(N)O)c1N
• InChI: InChI=1S/C23H31FN6O3/c1-12(2)30-21(25)19(22(26)32)20(28-30)15-7-6-13(8-16(15)24)9-17(31)27-18-10-14(29-33-18)11-23(3,4)5/h6-8,10,12,22,32H,9,11,25-26H2,1-5H3,(H,27,31)
• InChIKey: DSBHCXSUJWHAEZ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 145.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

The IUPAC name of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide (CID 167058923) is 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide.

What is the SMILES notation for 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

The canonical SMILES for 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CC(C)(C)C)no3)cc2F)c(C(N)O)c1N.

What is the InChIKey of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

The InChIKey is DSBHCXSUJWHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-12(2)30-21(25)19(22(26)32)20(28-30)15-7-6-13(8-16(15)24)9-17(31)27-18-10-14(29-33-18)11-23(3,4)5/h6-8,10,12,22,32H,9,11,25-26H2,1-5H3,(H,27,31).

What are the key properties of 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-3-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 167058923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).