3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

C20H18ClF5N8O2 — CID 46230203

About 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 46230203) has the molecular formula C20H18ClF5N8O2 and a molecular weight of 532.86 g/mol. Its IUPAC name is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 46230203
• Molecular Formula: C20H18ClF5N8O2
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.12
• IUPAC Name: 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
• InChI: InChI=1S/C20H18ClF5N8O2/c1-4-34(31-18(35)20(24,25)26)19(36)28-9(2)16-14(23)5-10(8-27-16)12-6-11(21)7-13(22)15(12)17-29-32-33(3)30-17/h5-9H,4H2,1-3H3,(H,28,36)(H,31,35)/t9-/m1/s1
• InChIKey: DDJXODNHXMIVRV-SECBINFHSA-N
• XLogP: 3.56
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
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 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The IUPAC name of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (CID 46230203) is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

What is the SMILES notation for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The canonical SMILES for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.

What is the InChIKey of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

The InChIKey is DDJXODNHXMIVRV-SECBINFHSA-N. The full InChI is InChI=1S/C20H18ClF5N8O2/c1-4-34(31-18(35)20(24,25)26)19(36)28-9(2)16-14(23)5-10(8-27-16)12-6-11(21)7-13(22)15(12)17-29-32-33(3)30-17/h5-9H,4H2,1-3H3,(H,28,36)(H,31,35)/t9-/m1/s1.

What are the key properties of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea?

3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 532.86 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 46230203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).