2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone

C26H28ClFN4O3 — CID 161444414

About 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone

2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone (PubChem CID 161444414) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone
• PubChem CID: 161444414
• Molecular Formula: C26H28ClFN4O3
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone
• SMILES: [C-]#[N+]c1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1F
• InChI: InChI=1S/C26H28ClFN4O3/c1-16-14-31(6-7-32(16)26(34)24-5-4-8-35-24)15-20-10-21(27)9-18(17(20)2)12-23(33)19-11-22(28)25(29-3)30-13-19/h9-11,13,16,24H,4-8,12,14-15H2,1-2H3/t16-,24-/m0/s1
• InChIKey: VZRYTZOIUQLKHH-FYSMJZIKSA-N
• XLogP: 4.37
• TPSA: 67.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone?

The IUPAC name of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone (CID 161444414) is 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone.

What is the SMILES notation for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone?

The canonical SMILES for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone is [C-]#[N+]c1ncc(C(=O)Cc2cc(Cl)cc(CN3CCN(C(=O)[C@@H]4CCCO4)[C@@H](C)C3)c2C)cc1F.

What is the InChIKey of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone?

The InChIKey is VZRYTZOIUQLKHH-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-16-14-31(6-7-32(16)26(34)24-5-4-8-35-24)15-20-10-21(27)9-18(17(20)2)12-23(33)19-11-22(28)25(29-3)30-13-19/h9-11,13,16,24H,4-8,12,14-15H2,1-2H3/t16-,24-/m0/s1.

What are the key properties of 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone?

2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone has a molecular weight of 498.99 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone is sourced from PubChem (CID 161444414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).