3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

C21H18ClF5N6O2 — CID 89039206

About 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 89039206) has the molecular formula C21H18ClF5N6O2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 89039206
• Molecular Formula: C21H18ClF5N6O2
• Molecular Weight: 516.86 g/mol
• Exact Mass: 516.11
• IUPAC Name: 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-n2cccn2)cc1F
• InChI: InChI=1S/C21H18ClF5N6O2/c1-3-32(31-19(34)21(25,26)27)20(35)30-11(2)17-15(23)7-12(10-28-17)14-8-13(22)9-16(24)18(14)33-6-4-5-29-33/h4-11H,3H2,1-2H3,(H,30,35)(H,31,34)/t11-/m1/s1
• InChIKey: GWDIDDAKBVKNSP-LLVKDONJSA-N
• XLogP: 4.55
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.86
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The IUPAC name of 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (CID 89039206) is 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

What is the SMILES notation for 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The canonical SMILES for 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-n2cccn2)cc1F.

What is the InChIKey of 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The InChIKey is GWDIDDAKBVKNSP-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18ClF5N6O2/c1-3-32(31-19(34)21(25,26)27)20(35)30-11(2)17-15(23)7-12(10-28-17)14-8-13(22)9-16(24)18(14)33-6-4-5-29-33/h4-11H,3H2,1-2H3,(H,30,35)(H,31,34)/t11-/m1/s1.

What are the key properties of 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 516.86 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 89039206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).