5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C39H42BrClN6O4 — CID 154684949

About 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 154684949) has the molecular formula C39H42BrClN6O4 and a molecular weight of 774.16 g/mol. Its IUPAC name is 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 154684949
• Molecular Formula: C39H42BrClN6O4
• Molecular Weight: 774.16 g/mol
• Exact Mass: 772.21
• IUPAC Name: 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: C[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3cnn4CCCCN3CC[C@@H](O)C3)c2Br)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C39H42BrClN6O4/c1-26(23-48)44-20-30-15-35(41)38(16-37(30)50-24-28-14-27(17-42)18-43-19-28)51-25-29-6-4-8-33(39(29)40)32-7-5-9-36-34(32)21-45-47(36)12-3-2-11-46-13-10-31(49)22-46/h4-9,14-16,18-19,21,26,31,44,48-49H,2-3,10-13,20,22-25H2,1H3/t26-,31-/m1/s1
• InChIKey: HLSGQSHEUKUFIY-MXBOTTGLSA-N
• XLogP: 6.86
• TPSA: 128.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.16
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 154684949) is 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is C[C@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3cnn4CCCCN3CC[C@@H](O)C3)c2Br)cc1OCc1cncc(C#N)c1.

What is the InChIKey of 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is HLSGQSHEUKUFIY-MXBOTTGLSA-N. The full InChI is InChI=1S/C39H42BrClN6O4/c1-26(23-48)44-20-30-15-35(41)38(16-37(30)50-24-28-14-27(17-42)18-43-19-28)51-25-29-6-4-8-33(39(29)40)32-7-5-9-36-34(32)21-45-47(36)12-3-2-11-46-13-10-31(49)22-46/h4-9,14-16,18-19,21,26,31,44,48-49H,2-3,10-13,20,22-25H2,1H3/t26-,31-/m1/s1.

What are the key properties of 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 774.16 g/mol, XLogP of 6.86, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154684949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).