5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C36H34ClF2N3O5 — CID 129020103

About 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020103) has the molecular formula C36H34ClF2N3O5 and a molecular weight of 662.13 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020103
• Molecular Formula: C36H34ClF2N3O5
• Molecular Weight: 662.13 g/mol
• Exact Mass: 661.22
• IUPAC Name: 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C(F)F
• InChI: InChI=1S/C36H34ClF2N3O5/c1-23-26(22-47-34-15-33(27(20-43)14-31(34)37)46-21-25-13-24(16-40)17-41-18-25)5-2-6-29(23)30-7-3-8-32(35(30)36(38)39)45-12-4-10-42-11-9-28(44)19-42/h2-3,5-8,13-15,17-18,20,28,36,44H,4,9-12,19,21-22H2,1H3/t28-/m1/s1
• InChIKey: VKLLEAJZCGTFBI-MUUNZHRXSA-N
• XLogP: 7.33
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.13
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 129020103) is 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C(F)F.

What is the InChIKey of 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VKLLEAJZCGTFBI-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H34ClF2N3O5/c1-23-26(22-47-34-15-33(27(20-43)14-31(34)37)46-21-25-13-24(16-40)17-41-18-25)5-2-6-29(23)30-7-3-8-32(35(30)36(38)39)45-12-4-10-42-11-9-28(44)19-42/h2-3,5-8,13-15,17-18,20,28,36,44H,4,9-12,19,21-22H2,1H3/t28-/m1/s1.

What are the key properties of 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 662.13 g/mol, XLogP of 7.33, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-[2-(difluoromethyl)-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).