1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea

C25H19ClF7N3O2 — CID 58921618

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea (PubChem CID 58921618) has the molecular formula C25H19ClF7N3O2 and a molecular weight of 561.89 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea
• PubChem CID: 58921618
• Molecular Formula: C25H19ClF7N3O2
• Molecular Weight: 561.89 g/mol
• Exact Mass: 561.11
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea
• SMILES: O=C(NC1CC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C25H19ClF7N3O2/c26-16-6-7-19(34-13-16)23(11-14-4-2-1-3-5-14,36-22(37)35-20-12-24(20,30)31)15-8-17(27)10-18(9-15)38-25(32,33)21(28)29/h1-10,13,20-21H,11-12H2,(H2,35,36,37)/t20?,23-/m0/s1
• InChIKey: XJUOPIKMFWLXFK-AKRCKQFNSA-N
• XLogP: 6.30
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.89
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea (CID 58921618) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea.

What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea is O=C(NC1CC1(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea?

The InChIKey is XJUOPIKMFWLXFK-AKRCKQFNSA-N. The full InChI is InChI=1S/C25H19ClF7N3O2/c26-16-6-7-19(34-13-16)23(11-14-4-2-1-3-5-14,36-22(37)35-20-12-24(20,30)31)15-8-17(27)10-18(9-15)38-25(32,33)21(28)29/h1-10,13,20-21H,11-12H2,(H2,35,36,37)/t20?,23-/m0/s1.

What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea has a molecular weight of 561.89 g/mol, XLogP of 6.30, 9 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-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(2,2-difluorocyclopropyl)urea is sourced from PubChem (CID 58921618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).