[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid

C₁₆H₁₃ClF₂N₄O₂ — CID 118112348

About [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid

[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid (PubChem CID 118112348) has the molecular formula C₁₆H₁₃ClF₂N₄O₂ and a molecular weight of 366.76 g/mol. Its IUPAC name is [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
• PubChem CID: 118112348
• Molecular Formula: C₁₆H₁₃ClF₂N₄O₂
• Molecular Weight: 366.76 g/mol
• Exact Mass: 366.07
• IUPAC Name: [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid
• SMILES: C[C@H](NC(=O)O)[C@@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1
• InChI: InChI=1S/C16H13ClF2N4O2/c1-8(21-16(24)25)13(9-2-4-11(18)5-3-9)22-15-12(19)6-10(7-20)14(17)23-15/h2-6,8,13,21H,1H3,(H,22,23)(H,24,25)/t8-,13+/m0/s1
• InChIKey: UEJAOHBQJSHIRX-ISVAXAHUSA-N
• XLogP: 3.69
• TPSA: 98.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.76
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?

The IUPAC name of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid (CID 118112348) is [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid.

What is the SMILES notation for [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?

The canonical SMILES for [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid is C[C@H](NC(=O)O)[C@@H](Nc1nc(Cl)c(C#N)cc1F)c1ccc(F)cc1.

What is the InChIKey of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?

The InChIKey is UEJAOHBQJSHIRX-ISVAXAHUSA-N. The full InChI is InChI=1S/C16H13ClF2N4O2/c1-8(21-16(24)25)13(9-2-4-11(18)5-3-9)22-15-12(19)6-10(7-20)14(17)23-15/h2-6,8,13,21H,1H3,(H,22,23)(H,24,25)/t8-,13+/m0/s1.

What are the key properties of [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid?

[(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid has a molecular weight of 366.76 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-[(6-chloro-5-cyano-3-fluoro-2-pyridinyl)amino]-1-(4-fluorophenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 118112348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118112348 — identifiers, structure, computed properties (public domain)

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