N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C28H27N3O5 — CID 142720088

About N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 142720088) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• PubChem CID: 142720088
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• SMILES: COCCOc1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccc(C#N)cn3)c2)c1
• InChI: InChI=1S/C28H27N3O5/c1-20(19-34-3)36-26-15-22(8-7-21-5-4-6-25(14-21)35-12-11-33-2)13-24(16-26)28(32)31-27-10-9-23(17-29)18-30-27/h4-6,9-10,13-16,18,20H,11-12,19H2,1-3H3,(H,30,31,32)/t20-/m0/s1
• InChIKey: PYMXZBFUPZAMMB-FQEVSTJZSA-N
• XLogP: 4.04
• TPSA: 102.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The IUPAC name of N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 142720088) is N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

What is the SMILES notation for N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The canonical SMILES for N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is COCCOc1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)Nc3ccc(C#N)cn3)c2)c1.

What is the InChIKey of N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The InChIKey is PYMXZBFUPZAMMB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-20(19-34-3)36-26-15-22(8-7-21-5-4-6-25(14-21)35-12-11-33-2)13-24(16-26)28(32)31-27-10-9-23(17-29)18-30-27/h4-6,9-10,13-16,18,20H,11-12,19H2,1-3H3,(H,30,31,32)/t20-/m0/s1.

What are the key properties of N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 485.54 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-2-pyridinyl)-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 142720088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).