(3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid

C104H84BBrF8N12O13S2 — CID 158291407

IUPAC(3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid
SMILESCCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.CCC#CC(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Nc1cccc(B(O)O)c1
InChIInChI=1S/C27H21F2N3O3S.C25H19F2N3O2.C21H15BrF2N2O3S.C20H15F2N3O.C6H8BNO2.C5H6O2/c1-16-6-8-21(9-7-16)36(33,34)32-15-24(22-12-19(28)13-25(29)26(22)35-2)23-11-18(14-31-27(23)32)17-4-3-5-20(30)10-17;1-3-4-8-23(31)30-18-7-5-6-15(9-18)16-10-20-21(14-29-25(20)28-13-16)19-11-17(26)12-22(27)24(19)32-2;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;1-26-19-15(7-13(21)8-18(19)22)17-10-25-20-16(17)6-12(9-24-20)11-3-2-4-14(23)5-11;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5(6)7/h3-15H,30H2,1-2H3;5-7,9-14H,3H2,1-2H3,(H,28,29)(H,30,31);3-11H,1-2H3;2-10H,23H2,1H3,(H,24,25);1-4,9-10H,8H2;2H2,1H3,(H,6,7)
InChIKeyGLJZCPLJWAJKFL-UHFFFAOYSA-N
MW2016.72 g/mol
LogP20.82
Rot. Bonds17

About (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid

(3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid (PubChem CID 158291407) has the molecular formula C104H84BBrF8N12O13S2 and a molecular weight of 2016.72 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid
PubChem CID158291407
Molecular FormulaC104H84BBrF8N12O13S2
Molecular Weight2016.72 g/mol
Exact Mass2014.49
IUPAC Name(3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid
SMILESCCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.CCC#CC(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Nc1cccc(B(O)O)c1
InChIInChI=1S/C27H21F2N3O3S.C25H19F2N3O2.C21H15BrF2N2O3S.C20H15F2N3O.C6H8BNO2.C5H6O2/c1-16-6-8-21(9-7-16)36(33,34)32-15-24(22-12-19(28)13-25(29)26(22)35-2)23-11-18(14-31-27(23)32)17-4-3-5-20(30)10-17;1-3-4-8-23(31)30-18-7-5-6-15(9-18)16-10-20-21(14-29-25(20)28-13-16)19-11-17(26)12-22(27)24(19)32-2;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;1-26-19-15(7-13(21)8-18(19)22)17-10-25-20-16(17)6-12(9-24-20)11-3-2-4-14(23)5-11;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5(6)7/h3-15H,30H2,1-2H3;5-7,9-14H,3H2,1-2H3,(H,28,29)(H,30,31);3-11H,1-2H3;2-10H,23H2,1H3,(H,24,25);1-4,9-10H,8H2;2H2,1H3,(H,6,7)
InChIKeyGLJZCPLJWAJKFL-UHFFFAOYSA-N
XLogP20.82
TPSA383.12 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002016.72
LogP ≤ 520.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid with MolForge

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Related Compounds

5-bromo-3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646789
5-bromo-2-(diethylamino)pyridine-3-carboxylic acid;5-bromo-2-fluoropyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;2-(diethylamino)-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
CID 161116785
3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
CID 90398757
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 118523966
3-(3,5-difluoro-2-methoxyphenyl)-5-(3-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 146342625
methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 70964810
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;tert-butyl 4-[4-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 159001500
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468
5-bromo-N-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
CID 175823133

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid?
The IUPAC name of (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid (CID 158291407) is (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid.
What is the SMILES notation for (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid?
The canonical SMILES for (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid is CCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.CCC#CC(=O)O.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(N)c3)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(Br)cc12.Nc1cccc(B(O)O)c1.
What is the InChIKey of (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid?
The InChIKey is GLJZCPLJWAJKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O3S.C25H19F2N3O2.C21H15BrF2N2O3S.C20H15F2N3O.C6H8BNO2.C5H6O2/c1-16-6-8-21(9-7-16)36(33,34)32-15-24(22-12-19(28)13-25(29)26(22)35-2)23-11-18(14-31-27(23)32)17-4-3-5-20(30)10-17;1-3-4-8-23(31)30-18-7-5-6-15(9-18)16-10-20-21(14-29-25(20)28-13-16)19-11-17(26)12-22(27)24(19)32-2;1-12-3-5-15(6-4-12)30(27,28)26-11-18(17-7-13(22)10-25-21(17)26)16-8-14(23)9-19(24)20(16)29-2;1-26-19-15(7-13(21)8-18(19)22)17-10-25-20-16(17)6-12(9-24-20)11-3-2-4-14(23)5-11;8-6-3-1-2-5(4-6)7(9)10;1-2-3-4-5(6)7/h3-15H,30H2,1-2H3;5-7,9-14H,3H2,1-2H3,(H,28,29)(H,30,31);3-11H,1-2H3;2-10H,23H2,1H3,(H,24,25);1-4,9-10H,8H2;2H2,1H3,(H,6,7).
What are the key properties of (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid?
(3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid has a molecular weight of 2016.72 g/mol, XLogP of 20.82, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;5-bromo-3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]aniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline;N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]pent-2-ynamide;pent-2-ynoic acid is sourced from PubChem (CID 158291407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).