[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

C30H32FN3O4 — CID 91073451

About [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate

[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (PubChem CID 91073451) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

Molecular Properties

• Compound Name: [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
• PubChem CID: 91073451
• Molecular Formula: C30H32FN3O4
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.24
• IUPAC Name: [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC)cc4)c(C#N)cc3F)ccc21
• InChI: InChI=1S/C30H32FN3O4/c1-3-5-29(35)38-28-13-8-21-16-24(11-12-25(21)28)37-15-4-14-33-19-27-26(31)17-22(18-32)30(34-27)20-6-9-23(36-2)10-7-20/h6-7,9-12,16-17,28,33H,3-5,8,13-15,19H2,1-2H3/t28-/m0/s1
• InChIKey: MNBYCCIWBVVSHX-NDEPHWFRSA-N
• XLogP: 5.66
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The IUPAC name of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate (CID 91073451) is [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate.

What is the SMILES notation for [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The canonical SMILES for [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is CCCC(=O)O[C@H]1CCc2cc(OCCCNCc3nc(-c4ccc(OC)cc4)c(C#N)cc3F)ccc21.

What is the InChIKey of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

The InChIKey is MNBYCCIWBVVSHX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-3-5-29(35)38-28-13-8-21-16-24(11-12-25(21)28)37-15-4-14-33-19-27-26(31)17-22(18-32)30(34-27)20-6-9-23(36-2)10-7-20/h6-7,9-12,16-17,28,33H,3-5,8,13-15,19H2,1-2H3/t28-/m0/s1.

What are the key properties of [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate?

[(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate has a molecular weight of 517.60 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-5-[3-[[5-cyano-3-fluoro-6-(4-methoxyphenyl)-2-pyridinyl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl] butanoate is sourced from PubChem (CID 91073451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).