1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine

C35H41FN6 — CID 166682692

About 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine

1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine (PubChem CID 166682692) has the molecular formula C35H41FN6 and a molecular weight of 564.75 g/mol. Its IUPAC name is 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine
• PubChem CID: 166682692
• Molecular Formula: C35H41FN6
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.34
• IUPAC Name: 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine
• SMILES: Cc1cnc2c(ccn2CC(C)(C)c2c(F)cnc3c2ccn3C)c1C(C)CCn1c(C)cc2c(C(C)C)ccnc21
• InChI: InChI=1S/C35H41FN6/c1-21(2)25-9-13-37-34-28(25)17-24(5)42(34)16-10-22(3)30-23(4)18-38-33-26(30)12-15-41(33)20-35(6,7)31-27-11-14-40(8)32(27)39-19-29(31)36/h9,11-15,17-19,21-22H,10,16,20H2,1-8H3
• InChIKey: NPKPXGMLNPSOPS-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine (CID 166682692) is 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine is Cc1cnc2c(ccn2CC(C)(C)c2c(F)cnc3c2ccn3C)c1C(C)CCn1c(C)cc2c(C(C)C)ccnc21.

What is the InChIKey of 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine?

The InChIKey is NPKPXGMLNPSOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6/c1-21(2)25-9-13-37-34-28(25)17-24(5)42(34)16-10-22(3)30-23(4)18-38-33-26(30)12-15-41(33)20-35(6,7)31-27-11-14-40(8)32(27)39-19-29(31)36/h9,11-15,17-19,21-22H,10,16,20H2,1-8H3.

What are the key properties of 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine?

1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 564.75 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-fluoro-1-methylpyrrolo[2,3-b]pyridin-4-yl)-2-methylpropyl]-5-methyl-4-[4-(2-methyl-4-propan-2-ylpyrrolo[2,3-b]pyridin-1-yl)butan-2-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166682692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).