N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide

C24H22F4N8O3 — CID 87527964

About N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide (PubChem CID 87527964) has the molecular formula C24H22F4N8O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide
• PubChem CID: 87527964
• Molecular Formula: C24H22F4N8O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide
• SMILES: Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)CCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C24H22F4N8O3/c25-15-6-2-1-5-14(15)13-36-19(16-8-10-39-35-16)11-17(34-36)22-31-12-18(21(29)33-22)32-20(37)7-3-4-9-30-23(38)24(26,27)28/h1-2,5-6,8,10-12H,3-4,7,9,13H2,(H,30,38)(H,32,37)(H2,29,31,33)
• InChIKey: SBVORNFYICZUGX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 153.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
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 N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide?

The IUPAC name of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide (CID 87527964) is N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide.

What is the SMILES notation for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide?

The canonical SMILES for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1NC(=O)CCCCNC(=O)C(F)(F)F.

What is the InChIKey of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide?

The InChIKey is SBVORNFYICZUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O3/c25-15-6-2-1-5-14(15)13-36-19(16-8-10-39-35-16)11-17(34-36)22-31-12-18(21(29)33-22)32-20(37)7-3-4-9-30-23(38)24(26,27)28/h1-2,5-6,8,10-12H,3-4,7,9,13H2,(H,30,38)(H,32,37)(H2,29,31,33).

What are the key properties of N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide?

N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide has a molecular weight of 546.49 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]pentanamide is sourced from PubChem (CID 87527964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).