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

C40H42BrClN6O3 — CID 154684967

About 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 154684967) has the molecular formula C40H42BrClN6O3 and a molecular weight of 770.17 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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 154684967
• Molecular Formula: C40H42BrClN6O3
• Molecular Weight: 770.17 g/mol
• Exact Mass: 768.22
• IUPAC Name: 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4cnn5CCCCN4CC[C@@H](O)C4)c3Br)c(Cl)cc2CN2CCCC2)c1
• InChI: InChI=1S/C40H42BrClN6O3/c41-40-30(7-5-9-34(40)33-8-6-10-37-35(33)23-45-48(37)15-4-3-14-47-16-11-32(49)25-47)27-51-39-19-38(50-26-29-17-28(20-43)21-44-22-29)31(18-36(39)42)24-46-12-1-2-13-46/h5-10,17-19,21-23,32,49H,1-4,11-16,24-27H2/t32-/m1/s1
• InChIKey: BCBXPQGKDOGIBL-JGCGQSQUSA-N
• XLogP: 7.99
• TPSA: 99.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.17
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 154684967) is 5-[[5-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-4-chloro-2-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4cnn5CCCCN4CC[C@@H](O)C4)c3Br)c(Cl)cc2CN2CCCC2)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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is BCBXPQGKDOGIBL-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H42BrClN6O3/c41-40-30(7-5-9-34(40)33-8-6-10-37-35(33)23-45-48(37)15-4-3-14-47-16-11-32(49)25-47)27-51-39-19-38(50-26-29-17-28(20-43)21-44-22-29)31(18-36(39)42)24-46-12-1-2-13-46/h5-10,17-19,21-23,32,49H,1-4,11-16,24-27H2/t32-/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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 770.17 g/mol, XLogP of 7.99, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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-(pyrrolidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154684967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).