2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide

C22H28F3N7O3 — CID 166820677

About 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide

2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide (PubChem CID 166820677) has the molecular formula C22H28F3N7O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide
• PubChem CID: 166820677
• Molecular Formula: C22H28F3N7O3
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide
• SMILES: CC(C(=O)Nc1cc(C(C)(C)C(F)(F)F)no1)c1ccc(-c2nn(C(C)C)c(N)c2C(N)O)cn1
• InChI: InChI=1S/C22H28F3N7O3/c1-10(2)32-18(26)16(19(27)33)17(30-32)12-6-7-13(28-9-12)11(3)20(34)29-15-8-14(31-35-15)21(4,5)22(23,24)25/h6-11,19,33H,26-27H2,1-5H3,(H,29,34)
• InChIKey: OTRBHHOZQXWVFX-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 158.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide?

The IUPAC name of 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide (CID 166820677) is 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide.

What is the SMILES notation for 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide?

The canonical SMILES for 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide is CC(C(=O)Nc1cc(C(C)(C)C(F)(F)F)no1)c1ccc(-c2nn(C(C)C)c(N)c2C(N)O)cn1.

What is the InChIKey of 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide?

The InChIKey is OTRBHHOZQXWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O3/c1-10(2)32-18(26)16(19(27)33)17(30-32)12-6-7-13(28-9-12)11(3)20(34)29-15-8-14(31-35-15)21(4,5)22(23,24)25/h6-11,19,33H,26-27H2,1-5H3,(H,29,34).

What are the key properties of 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide?

2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide has a molecular weight of 495.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]-2-pyridinyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide is sourced from PubChem (CID 166820677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).