1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea

C26H22ClF5N4O2 — CID 58920272

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea (PubChem CID 58920272) has the molecular formula C26H22ClF5N4O2 and a molecular weight of 552.93 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea
• PubChem CID: 58920272
• Molecular Formula: C26H22ClF5N4O2
• Molecular Weight: 552.93 g/mol
• Exact Mass: 552.14
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea
• SMILES: O=C(Nc1cccc(F)c1)N[C@@](CC(=O)N1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C26H22ClF5N4O2/c27-18-6-7-22(33-15-18)25(14-23(37)36-8-1-2-9-36,16-10-17(26(30,31)32)12-20(29)11-16)35-24(38)34-21-5-3-4-19(28)13-21/h3-7,10-13,15H,1-2,8-9,14H2,(H2,34,35,38)/t25-/m0/s1
• InChIKey: RMMPMKLVEHXGBC-VWLOTQADSA-N
• XLogP: 6.11
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.93
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea (CID 58920272) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](CC(=O)N1CCCC1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea?

The InChIKey is RMMPMKLVEHXGBC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22ClF5N4O2/c27-18-6-7-22(33-15-18)25(14-23(37)36-8-1-2-9-36,16-10-17(26(30,31)32)12-20(29)11-16)35-24(38)34-21-5-3-4-19(28)13-21/h3-7,10-13,15H,1-2,8-9,14H2,(H2,34,35,38)/t25-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea has a molecular weight of 552.93 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 58920272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).