5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C40H47ClN4O4 — CID 129019648

About 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129019648) has the molecular formula C40H47ClN4O4 and a molecular weight of 683.29 g/mol. Its IUPAC name is 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129019648
• Molecular Formula: C40H47ClN4O4
• Molecular Weight: 683.29 g/mol
• Exact Mass: 682.33
• IUPAC Name: 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C40H47ClN4O4/c1-27-31(9-6-10-34(27)35-11-7-12-37(28(35)2)47-16-8-14-45-15-13-33(46)24-45)26-49-39-19-38(32(18-36(39)41)23-44-40(3,4)5)48-25-30-17-29(20-42)21-43-22-30/h6-7,9-12,17-19,21-22,33,44,46H,8,13-16,23-26H2,1-5H3
• InChIKey: NAMGWRSFXFZXRQ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 99.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.29
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129019648) is 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(C)C)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

What is the InChIKey of 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is NAMGWRSFXFZXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN4O4/c1-27-31(9-6-10-34(27)35-11-7-12-37(28(35)2)47-16-8-14-45-15-13-33(46)24-45)26-49-39-19-38(32(18-36(39)41)23-44-40(3,4)5)48-25-30-17-29(20-42)21-43-22-30/h6-7,9-12,17-19,21-22,33,44,46H,8,13-16,23-26H2,1-5H3.

What are the key properties of 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 683.29 g/mol, XLogP of 7.77, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(tert-butylamino)methyl]-4-chloro-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129019648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).