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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid

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-chloro-6-fluoro-3-(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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid (PubChem CID 158166195) has the molecular formula C63H60Br2ClF3N12O7 and a molecular weight of 1349.50 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-chloro-6-fluoro-3-(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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid
PubChem CID	158166195
Molecular Formula	C63H60Br2ClF3N12O7
Molecular Weight	1349.50 g/mol
Exact Mass	1346.27
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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid
SMILES	Brc1cnc2[nH]ccc2c1.CCCCCC(=O)Nc1ccc(F)c(C(=O)O)c1Cl.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.C13H15ClFNO3.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;1-2-3-4-5-10(17)16-9-7-6-8(15)11(12(9)14)13(18)19;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);6-7H,2-5H2,1H3,(H,16,17)(H,18,19);1-4H,(H,9,10)
InChIKey	FWWHBCMAJLVWCW-UHFFFAOYSA-N
XLogP	15.56
TPSA	281.73 Å²
H-Bond Donors	9
H-Bond Acceptors	10
Rotatable Bonds	19
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.50
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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-chloro-6-fluoro-3-(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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid (CID 158166195) 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-chloro-6-fluoro-3-(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-chloro-6-fluoro-3-(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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid is Brc1cnc2[nH]ccc2c1.CCCCCC(=O)Nc1ccc(F)c(C(=O)O)c1Cl.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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid?

The InChIKey is FWWHBCMAJLVWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2.C19H18BrFN4O2.C13H15ClFNO3.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;1-2-3-4-5-10(17)16-9-7-6-8(15)11(12(9)14)13(18)19;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);6-7H,2-5H2,1H3,(H,16,17)(H,18,19);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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid?

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-chloro-6-fluoro-3-(hexanoylamino)benzoic acid is sourced from PubChem (CID 158166195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).