2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C37H42BrClN6O5 — CID 166905806

About 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166905806) has the molecular formula C37H42BrClN6O5 and a molecular weight of 766.14 g/mol. Its IUPAC name is 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 166905806
• Molecular Formula: C37H42BrClN6O5
• Molecular Weight: 766.14 g/mol
• Exact Mass: 764.21
• IUPAC Name: 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cn1cc(COc2cc(OCc3cccc(-c4cccc5c4cnn5CCCCN4CCCC4)c3Br)c(Cl)cc2CNC(CO)C(=O)O)cn1
• InChI: InChI=1S/C37H42BrClN6O5/c1-43-21-25(18-41-43)23-49-34-17-35(31(39)16-27(34)19-40-32(22-46)37(47)48)50-24-26-8-6-10-29(36(26)38)28-9-7-11-33-30(28)20-42-45(33)15-5-4-14-44-12-2-3-13-44/h6-11,16-18,20-21,32,40,46H,2-5,12-15,19,22-24H2,1H3,(H,47,48)
• InChIKey: TXJUESKFILWLJD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 126.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.14
LogP ≤ 5	6.42
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 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166905806) is 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cn1cc(COc2cc(OCc3cccc(-c4cccc5c4cnn5CCCCN4CCCC4)c3Br)c(Cl)cc2CNC(CO)C(=O)O)cn1.

What is the InChIKey of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is TXJUESKFILWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BrClN6O5/c1-43-21-25(18-41-43)23-49-34-17-35(31(39)16-27(34)19-40-32(22-46)37(47)48)50-24-26-8-6-10-29(36(26)38)28-9-7-11-33-30(28)20-42-45(33)15-5-4-14-44-12-2-3-13-44/h6-11,16-18,20-21,32,40,46H,2-5,12-15,19,22-24H2,1H3,(H,47,48).

What are the key properties of 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 766.14 g/mol, XLogP of 6.42, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-bromo-3-[1-(4-pyrrolidin-1-ylbutyl)indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166905806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).