5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde

C50H48F2N4O6 — CID 156814388

About 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde

5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde (PubChem CID 156814388) has the molecular formula C50H48F2N4O6 and a molecular weight of 838.95 g/mol. Its IUPAC name is 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
• PubChem CID: 156814388
• Molecular Formula: C50H48F2N4O6
• Molecular Weight: 838.95 g/mol
• Exact Mass: 838.35
• IUPAC Name: 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
• SMILES: CCc1ccccc1C(O)c1ccc(N2CCC(Oc3ncc(CCc4ccccc4C(=O)c4ccc(N5CC[C@H](Oc6ncccc6F)C5)c(C=O)c4)cc3F)C2)c(CO)c1
• InChI: InChI=1S/C50H48F2N4O6/c1-2-33-8-3-5-10-41(33)47(59)35-15-17-45(37(25-35)30-57)56-23-20-40(29-56)62-50-44(52)24-32(27-54-50)13-14-34-9-4-6-11-42(34)48(60)36-16-18-46(38(26-36)31-58)55-22-19-39(28-55)61-49-43(51)12-7-21-53-49/h3-12,15-18,21,24-27,31,39-40,47,57,59H,2,13-14,19-20,22-23,28-30H2,1H3/t39-,40?,47?/m0/s1
• InChIKey: CZYSEYBCSWKQOT-CXVPSGHGSA-N
• XLogP: 8.04
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.95
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?

The IUPAC name of 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde (CID 156814388) is 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde.

What is the SMILES notation for 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?

The canonical SMILES for 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde is CCc1ccccc1C(O)c1ccc(N2CCC(Oc3ncc(CCc4ccccc4C(=O)c4ccc(N5CC[C@H](Oc6ncccc6F)C5)c(C=O)c4)cc3F)C2)c(CO)c1.

What is the InChIKey of 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?

The InChIKey is CZYSEYBCSWKQOT-CXVPSGHGSA-N. The full InChI is InChI=1S/C50H48F2N4O6/c1-2-33-8-3-5-10-41(33)47(59)35-15-17-45(37(25-35)30-57)56-23-20-40(29-56)62-50-44(52)24-32(27-54-50)13-14-34-9-4-6-11-42(34)48(60)36-16-18-46(38(26-36)31-58)55-22-19-39(28-55)61-49-43(51)12-7-21-53-49/h3-12,15-18,21,24-27,31,39-40,47,57,59H,2,13-14,19-20,22-23,28-30H2,1H3/t39-,40?,47?/m0/s1.

What are the key properties of 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde?

5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde has a molecular weight of 838.95 g/mol, XLogP of 8.04, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 156814388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).