1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea

C27H23ClF5N5O2 — CID 58921729

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 58921729) has the molecular formula C27H23ClF5N5O2 and a molecular weight of 579.96 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea
• PubChem CID: 58921729
• Molecular Formula: C27H23ClF5N5O2
• Molecular Weight: 579.96 g/mol
• Exact Mass: 579.15
• IUPAC Name: 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea
• SMILES: Cc1ccc(C[C@](NC(=O)Nc2ccn(C)n2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C27H23ClF5N5O2/c1-16-3-5-17(6-4-16)14-26(22-8-7-19(28)15-34-22,36-25(39)35-23-9-10-38(2)37-23)18-11-20(29)13-21(12-18)40-27(32,33)24(30)31/h3-13,15,24H,14H2,1-2H3,(H2,35,36,37,39)/t26-/m0/s1
• InChIKey: GJZXHUYILLQJCU-SANMLTNESA-N
• XLogP: 6.46
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.96
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?

The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea (CID 58921729) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)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-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?

The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea is Cc1ccc(C[C@](NC(=O)Nc2ccn(C)n2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.

What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?

The InChIKey is GJZXHUYILLQJCU-SANMLTNESA-N. The full InChI is InChI=1S/C27H23ClF5N5O2/c1-16-3-5-17(6-4-16)14-26(22-8-7-19(28)15-34-22,36-25(39)35-23-9-10-38(2)37-23)18-11-20(29)13-21(12-18)40-27(32,33)24(30)31/h3-13,15,24H,14H2,1-2H3,(H2,35,36,37,39)/t26-/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-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 579.96 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methylphenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 58921729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).