5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid

C63H61Br2F3N12O7 — CID 159263368

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid

5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid (PubChem CID 159263368) has the molecular formula C63H61Br2F3N12O7 and a molecular weight of 1315.06 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid
• PubChem CID: 159263368
• Molecular Formula: C63H61Br2F3N12O7
• Molecular Weight: 1315.06 g/mol
• Exact Mass: 1312.31
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid
• SMILES: Brc1cnc2[nH]ccc2c1.CCCCCC(=O)Nc1ccc(F)c(C(=O)O)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1
• InChI: InChI=1S/C24H22FN5O2.C19H18BrFN4O2.C13H16FNO3.C7H5BrN2/c1-2-3-9-27-24(32)30-17-6-7-21(25)19(11-17)22(31)20-14-29-23-18(20)10-16(13-28-23)15-5-4-8-26-12-15;1-2-3-6-22-19(27)25-12-4-5-16(21)14(8-12)17(26)15-10-24-18-13(15)7-11(20)9-23-18;1-2-3-4-5-12(16)15-9-6-7-11(14)10(8-9)13(17)18;8-6-3-5-1-2-9-7(5)10-4-6/h4-8,10-14H,2-3,9H2,1H3,(H,28,29)(H2,27,30,32);4-5,7-10H,2-3,6H2,1H3,(H,23,24)(H2,22,25,27);6-8H,2-5H2,1H3,(H,15,16)(H,17,18);1-4H,(H,9,10)
• InChIKey: KWUDSORNTMFCEO-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 281.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.06
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	9
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-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid (CID 159263368) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid is Brc1cnc2[nH]ccc2c1.CCCCCC(=O)Nc1ccc(F)c(C(=O)O)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid?

The InChIKey is KWUDSORNTMFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2.C19H18BrFN4O2.C13H16FNO3.C7H5BrN2/c1-2-3-9-27-24(32)30-17-6-7-21(25)19(11-17)22(31)20-14-29-23-18(20)10-16(13-28-23)15-5-4-8-26-12-15;1-2-3-6-22-19(27)25-12-4-5-16(21)14(8-12)17(26)15-10-24-18-13(15)7-11(20)9-23-18;1-2-3-4-5-12(16)15-9-6-7-11(14)10(8-9)13(17)18;8-6-3-5-1-2-9-7(5)10-4-6/h4-8,10-14H,2-3,9H2,1H3,(H,28,29)(H2,27,30,32);4-5,7-10H,2-3,6H2,1H3,(H,23,24)(H2,22,25,27);6-8H,2-5H2,1H3,(H,15,16)(H,17,18);1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid?

5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid has a molecular weight of 1315.06 g/mol, XLogP of 14.90, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-4-fluorophenyl]-3-butylurea;1-butyl-3-[4-fluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea;2-fluoro-5-(hexanoylamino)benzoic acid is sourced from PubChem (CID 159263368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).