1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea

C21H18ClF4N5O5 — CID 89039202

About 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea

1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea (PubChem CID 89039202) has the molecular formula C21H18ClF4N5O5 and a molecular weight of 531.85 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
• PubChem CID: 89039202
• Molecular Formula: C21H18ClF4N5O5
• Molecular Weight: 531.85 g/mol
• Exact Mass: 531.09
• IUPAC Name: 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea
• SMILES: COc1cc(C(=O)NNC(=O)N[C@H](C)c2ncc(-c3cc(F)cc(Cl)c3OCC(F)F)cc2F)on1
• InChI: InChI=1S/C21H18ClF4N5O5/c1-9(28-21(33)30-29-20(32)15-6-17(34-2)31-36-15)18-14(24)3-10(7-27-18)12-4-11(23)5-13(22)19(12)35-8-16(25)26/h3-7,9,16H,8H2,1-2H3,(H,29,32)(H2,28,30,33)/t9-/m1/s1
• InChIKey: DWHUIPBOZDVFIZ-SECBINFHSA-N
• XLogP: 4.03
• TPSA: 127.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.85
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea?

The IUPAC name of 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea (CID 89039202) is 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea.

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

The canonical SMILES for 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea is COc1cc(C(=O)NNC(=O)N[C@H](C)c2ncc(-c3cc(F)cc(Cl)c3OCC(F)F)cc2F)on1.

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

The InChIKey is DWHUIPBOZDVFIZ-SECBINFHSA-N. The full InChI is InChI=1S/C21H18ClF4N5O5/c1-9(28-21(33)30-29-20(32)15-6-17(34-2)31-36-15)18-14(24)3-10(7-27-18)12-4-11(23)5-13(22)19(12)35-8-16(25)26/h3-7,9,16H,8H2,1-2H3,(H,29,32)(H2,28,30,33)/t9-/m1/s1.

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

1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea has a molecular weight of 531.85 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)-5-fluorophenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]urea is sourced from PubChem (CID 89039202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).