5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C41H38Cl2N6O5 — CID 166905778

About 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 166905778) has the molecular formula C41H38Cl2N6O5 and a molecular weight of 765.70 g/mol. Its IUPAC name is 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 166905778
• Molecular Formula: C41H38Cl2N6O5
• Molecular Weight: 765.70 g/mol
• Exact Mass: 764.23
• IUPAC Name: 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: COc1cc(OCc2cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CNC(C=O)CO)cc3Cl)c2C)c(Cl)cc1CN
• InChI: InChI=1S/C41H38Cl2N6O5/c1-25-28(24-54-41-13-39(52-2)29(15-45)10-37(41)43)5-3-6-33(25)34-7-4-8-38-35(34)19-48-49(38)20-31-12-40(53-23-27-9-26(14-44)16-46-17-27)30(11-36(31)42)18-47-32(21-50)22-51/h3-13,16-17,19,21,32,47,51H,15,18,20,22-24,45H2,1-2H3
• InChIKey: WLYKDSUUEKMSJE-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 157.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.70
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 166905778) is 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is COc1cc(OCc2cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CNC(C=O)CO)cc3Cl)c2C)c(Cl)cc1CN.

What is the InChIKey of 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is WLYKDSUUEKMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2N6O5/c1-25-28(24-54-41-13-39(52-2)29(15-45)10-37(41)43)5-3-6-33(25)34-7-4-8-38-35(34)19-48-49(38)20-31-12-40(53-23-27-9-26(14-44)16-46-17-27)30(11-36(31)42)18-47-32(21-50)22-51/h3-13,16-17,19,21,32,47,51H,15,18,20,22-24,45H2,1-2H3.

What are the key properties of 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 765.70 g/mol, XLogP of 6.91, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[4-[3-[[4-(aminomethyl)-2-chloro-5-methoxyphenoxy]methyl]-2-methylphenyl]indazol-1-yl]methyl]-4-chloro-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166905778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).