1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea

C20H13Cl2F5N4O2S — CID 89039222

About 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea

1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 89039222) has the molecular formula C20H13Cl2F5N4O2S and a molecular weight of 539.31 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 89039222
• Molecular Formula: C20H13Cl2F5N4O2S
• Molecular Weight: 539.31 g/mol
• Exact Mass: 538.01
• IUPAC Name: 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: C[C@@H](NC(=O)NNC(=O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2ccc(Cl)s2)cc1F
• InChI: InChI=1S/C20H13Cl2F5N4O2S/c1-8(29-19(33)31-30-18(32)20(25,26)27)17-13(24)4-9(7-28-17)11-5-10(21)6-12(23)16(11)14-2-3-15(22)34-14/h2-8H,1H3,(H,30,32)(H2,29,31,33)/t8-/m1/s1
• InChIKey: PNPANKVCXLEAAH-MRVPVSSYSA-N
• XLogP: 6.02
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.31
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 89039222) is 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

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

The canonical SMILES for 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is C[C@@H](NC(=O)NNC(=O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2ccc(Cl)s2)cc1F.

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

The InChIKey is PNPANKVCXLEAAH-MRVPVSSYSA-N. The full InChI is InChI=1S/C20H13Cl2F5N4O2S/c1-8(29-19(33)31-30-18(32)20(25,26)27)17-13(24)4-9(7-28-17)11-5-10(21)6-12(23)16(11)14-2-3-15(22)34-14/h2-8H,1H3,(H,30,32)(H2,29,31,33)/t8-/m1/s1.

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

1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 539.31 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[5-[5-chloro-2-(5-chlorothiophen-2-yl)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 89039222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).