1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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

C68H64Br2F3N13O7 — CID 161258654

IUPAC1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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
SMILESBrc1cnc2[nH]ccc2c1.CCCCCC(=O)Nc1ccc(F)c(C(=O)O)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Br)cn4)cc23)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1
InChIInChI=1S/C24H21BrFN5O2.C24H22FN5O2.C13H16FNO3.C7H5BrN2/c1-2-3-8-27-24(33)31-16-5-6-20(26)18(10-16)22(32)19-13-30-23-17(19)9-14(11-29-23)21-7-4-15(25)12-28-21;1-2-3-9-27-24(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;1-2-3-4-5-12(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/h4-7,9-13H,2-3,8H2,1H3,(H,29,30)(H2,27,31,33);4-8,10-14H,2-3,9H2,1H3,(H,28,29)(H2,27,30,32);6-8H,2-5H2,1H3,(H,15,16)(H,17,18);1-4H,(H,9,10)
InChIKeyVCGODDAMDXIJJO-UHFFFAOYSA-N
MW1392.15 g/mol
LogP15.96
Rot. Bonds20

About 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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

1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 161258654) has the molecular formula C68H64Br2F3N13O7 and a molecular weight of 1392.15 g/mol. Its IUPAC name is 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 Name1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 CID161258654
Molecular FormulaC68H64Br2F3N13O7
Molecular Weight1392.15 g/mol
Exact Mass1389.34
IUPAC Name1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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
SMILESBrc1cnc2[nH]ccc2c1.CCCCCC(=O)Nc1ccc(F)c(C(=O)O)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Br)cn4)cc23)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1
InChIInChI=1S/C24H21BrFN5O2.C24H22FN5O2.C13H16FNO3.C7H5BrN2/c1-2-3-8-27-24(33)31-16-5-6-20(26)18(10-16)22(32)19-13-30-23-17(19)9-14(11-29-23)21-7-4-15(25)12-28-21;1-2-3-9-27-24(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;1-2-3-4-5-12(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/h4-7,9-13H,2-3,8H2,1H3,(H,29,30)(H2,27,31,33);4-8,10-14H,2-3,9H2,1H3,(H,28,29)(H2,27,30,32);6-8H,2-5H2,1H3,(H,15,16)(H,17,18);1-4H,(H,9,10)
InChIKeyVCGODDAMDXIJJO-UHFFFAOYSA-N
XLogP15.96
TPSA294.62 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001392.15
LogP ≤ 515.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 with MolForge

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Related Compounds

5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea);4-(trifluoromethyl)aniline
CID 158938174
2-[4-(5-acetyl-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide;2-(trifluoromethyl)pyridin-4-amine
CID 159877021
5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid
CID 161097123
5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid;1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea;4-(trifluoromethyl)cyclohexan-1-amine
CID 161407925
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine;tert-butyl N-(5-acetyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[5-[1-hydroxy-1-[1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]ethyl]-2-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;(3-iodopyrrolo[2,3-b]pyridin-1-yl)-tri(propan-2-yl)silane;3-[1-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine;1-[6-[[4-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]ethanone
CID 161697245
6-tert-butylpyridin-3-amine;N-(6-tert-butyl-3-pyridinyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide;5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate
CID 165036982
N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide;6-tert-butylpyridin-3-amine;5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylic acid;(4,4-difluoropiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-5-yl)methanone;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxylate
CID 167616903
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 157198563
CID 157199965
CID 157199965
bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methyl-1H-indol-5-yl)methyl]pyridine-4-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;2-[(3-methyl-1H-indol-5-yl)methyl]pyridine-4-carboxylic acid
CID 157339408
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-methylbutan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]pentan-2-one;[4-(3-bromoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-naphthalen-1-ylmethanone;1-[3-[[5-(3-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]propan-1-one;naphthalen-1-yl-[4-(3-propan-2-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 157486495
N-(3-acetyl-2,4-difluorophenyl)propane-1-sulfonamide;1-(3-amino-2,6-difluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;methane
CID 157569768

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 161258654) is 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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(-c4ccc(Br)cn4)cc23)c1.CCCCNC(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1.
What is the InChIKey of 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 VCGODDAMDXIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN5O2.C24H22FN5O2.C13H16FNO3.C7H5BrN2/c1-2-3-8-27-24(33)31-16-5-6-20(26)18(10-16)22(32)19-13-30-23-17(19)9-14(11-29-23)21-7-4-15(25)12-28-21;1-2-3-9-27-24(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;1-2-3-4-5-12(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/h4-7,9-13H,2-3,8H2,1H3,(H,29,30)(H2,27,31,33);4-8,10-14H,2-3,9H2,1H3,(H,28,29)(H2,27,30,32);6-8H,2-5H2,1H3,(H,15,16)(H,17,18);1-4H,(H,9,10).
What are the key properties of 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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?
1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 1392.15 g/mol, XLogP of 15.96, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(5-bromo-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]-3-butylurea;5-bromo-1H-pyrrolo[2,3-b]pyridine;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 161258654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).