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

C19H14Cl2F4N6O2 — CID 91562808

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

1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 91562808) has the molecular formula C19H14Cl2F4N6O2 and a molecular weight of 505.26 g/mol. Its IUPAC name is 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 91562808
• Molecular Formula: C19H14Cl2F4N6O2
• Molecular Weight: 505.26 g/mol
• Exact Mass: 504.05
• IUPAC Name: 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: CC(NC(=O)NNC(=O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(Cl)c2-n2cccn2)cc1F
• InChI: InChI=1S/C19H14Cl2F4N6O2/c1-9(28-18(33)30-29-17(32)19(23,24)25)15-14(22)5-10(8-26-15)12-6-11(20)7-13(21)16(12)31-4-2-3-27-31/h2-9H,1H3,(H,29,32)(H2,28,30,33)
• InChIKey: VRGZSGYYCNXKOX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.26
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
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 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?

The IUPAC name of 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 91562808) is 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

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

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

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

The InChIKey is VRGZSGYYCNXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F4N6O2/c1-9(28-18(33)30-29-17(32)19(23,24)25)15-14(22)5-10(8-26-15)12-6-11(20)7-13(21)16(12)31-4-2-3-27-31/h2-9H,1H3,(H,29,32)(H2,28,30,33).

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

1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 505.26 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-(3,5-dichloro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 91562808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).