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

C41H38Cl2N6O3 — CID 156560153

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

5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 156560153) has the molecular formula C41H38Cl2N6O3 and a molecular weight of 733.70 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 156560153
• Molecular Formula: C41H38Cl2N6O3
• Molecular Weight: 733.70 g/mol
• Exact Mass: 732.24
• IUPAC Name: 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CCN(C)Cc1ccc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CNC(C=O)CO)cc3Cl)c2Cl)cc1
• InChI: InChI=1S/C41H38Cl2N6O3/c1-3-48(2)22-27-10-12-30(13-11-27)34-6-4-8-36(41(34)43)35-7-5-9-39-37(35)21-47-49(39)23-32-16-40(52-26-29-14-28(17-44)18-45-19-29)31(15-38(32)42)20-46-33(24-50)25-51/h4-16,18-19,21,24,33,46,51H,3,20,22-23,25-26H2,1-2H3
• InChIKey: PGEOHXQFNCIOGH-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.70
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 156560153) is 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CCN(C)Cc1ccc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OCc4cncc(C#N)c4)c(CNC(C=O)CO)cc3Cl)c2Cl)cc1.

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

The InChIKey is PGEOHXQFNCIOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38Cl2N6O3/c1-3-48(2)22-27-10-12-30(13-11-27)34-6-4-8-36(41(34)43)35-7-5-9-39-37(35)21-47-49(39)23-32-16-40(52-26-29-14-28(17-44)18-45-19-29)31(15-38(32)42)20-46-33(24-50)25-51/h4-16,18-19,21,24,33,46,51H,3,20,22-23,25-26H2,1-2H3.

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

5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 733.70 g/mol, XLogP of 7.67, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[4-[2-chloro-3-[4-[[ethyl(methyl)amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[[(1-hydroxy-3-oxopropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156560153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).