1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea

C20H18ClF4N5O4 — CID 89039159

About 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea

1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea (PubChem CID 89039159) has the molecular formula C20H18ClF4N5O4 and a molecular weight of 503.84 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea
• PubChem CID: 89039159
• Molecular Formula: C20H18ClF4N5O4
• Molecular Weight: 503.84 g/mol
• Exact Mass: 503.10
• IUPAC Name: 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea
• SMILES: C[C@@H](NC(=O)NNC(=O)C1CC=NO1)c1ncc(-c2cc(Cl)cc(F)c2OCC(F)F)cc1F
• InChI: InChI=1S/C20H18ClF4N5O4/c1-9(28-20(32)30-29-19(31)15-2-3-27-34-15)17-13(22)4-10(7-26-17)12-5-11(21)6-14(23)18(12)33-8-16(24)25/h3-7,9,15-16H,2,8H2,1H3,(H,29,31)(H2,28,30,32)/t9-,15?/m1/s1
• InChIKey: CEVZYEPMDXEYCG-WXMRUQJCSA-N
• XLogP: 3.49
• TPSA: 113.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.84
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea?

The IUPAC name of 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea (CID 89039159) is 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea.

What is the SMILES notation for 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea?

The canonical SMILES for 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea is C[C@@H](NC(=O)NNC(=O)C1CC=NO1)c1ncc(-c2cc(Cl)cc(F)c2OCC(F)F)cc1F.

What is the InChIKey of 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea?

The InChIKey is CEVZYEPMDXEYCG-WXMRUQJCSA-N. The full InChI is InChI=1S/C20H18ClF4N5O4/c1-9(28-20(32)30-29-19(31)15-2-3-27-34-15)17-13(22)4-10(7-26-17)12-5-11(21)6-14(23)18(12)33-8-16(24)25/h3-7,9,15-16H,2,8H2,1H3,(H,29,31)(H2,28,30,32)/t9-,15?/m1/s1.

What are the key properties of 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea?

1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea has a molecular weight of 503.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[5-[5-chloro-2-(2,2-difluoroethoxy)-3-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(4,5-dihydro-1,2-oxazole-5-carbonylamino)urea is sourced from PubChem (CID 89039159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).