2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone

C48H44BCl2F6IN8O6 — CID 162096602

IUPAC2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
SMILESCC1(C)OB(c2cc(OC(F)(F)F)ccc2Cl)OC1(C)C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(I)cc3c2)c1C
InChIInChI=1S/C21H16ClF3N4O2.C14H13IN4O.C13H15BClF3O3/c1-10-11(2)28-29-19(10)18(30)6-12-5-13-7-17(27-20(13)26-9-12)15-8-14(3-4-16(15)22)31-21(23,24)25;1-7-8(2)18-19-13(7)11(20)4-9-3-10-5-12(15)17-14(10)16-6-9;1-11(2)12(3,4)21-14(20-11)9-7-8(5-6-10(9)15)19-13(16,17)18/h3-5,7-9H,6H2,1-2H3,(H,26,27)(H,28,29);3,5-6H,4H2,1-2H3,(H,16,17)(H,18,19);5-7H,1-4H3
InChIKeyZEIHOBXLSLPDBA-UHFFFAOYSA-N
MW1151.54 g/mol
LogP12.02
Rot. Bonds10

About 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone

2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone (PubChem CID 162096602) has the molecular formula C48H44BCl2F6IN8O6 and a molecular weight of 1151.54 g/mol. Its IUPAC name is 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
PubChem CID162096602
Molecular FormulaC48H44BCl2F6IN8O6
Molecular Weight1151.54 g/mol
Exact Mass1150.18
IUPAC Name2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
SMILESCC1(C)OB(c2cc(OC(F)(F)F)ccc2Cl)OC1(C)C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(I)cc3c2)c1C
InChIInChI=1S/C21H16ClF3N4O2.C14H13IN4O.C13H15BClF3O3/c1-10-11(2)28-29-19(10)18(30)6-12-5-13-7-17(27-20(13)26-9-12)15-8-14(3-4-16(15)22)31-21(23,24)25;1-7-8(2)18-19-13(7)11(20)4-9-3-10-5-12(15)17-14(10)16-6-9;1-11(2)12(3,4)21-14(20-11)9-7-8(5-6-10(9)15)19-13(16,17)18/h3-5,7-9H,6H2,1-2H3,(H,26,27)(H,28,29);3,5-6H,4H2,1-2H3,(H,16,17)(H,18,19);5-7H,1-4H3
InChIKeyZEIHOBXLSLPDBA-UHFFFAOYSA-N
XLogP12.02
TPSA185.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.54
LogP ≤ 512.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone with MolForge

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Related Compounds

N-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 90241494
2-[2-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-pyrazol-1-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-pyrrolidin-1-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
CID 157781241
2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
CID 160964725
2-[2-[2-chloro-5-(1,1-difluoroethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
CID 157781244
2-[2-(2-chloro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
CID 153091281
2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 157982958
1-(4-chloro-5-ethyl-1H-pyrazol-3-yl)-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;2-[2-(2-chloro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(1-cyclobutyl-3-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-[5-(difluoromethyl)-1H-pyrazol-3-yl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(3,5-dimethyl-2H-pyrrol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-methoxy-6-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(6-methoxy-2-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 158606073
2-[2-(2-chloro-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-ethyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;bis(1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone);bis(1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(5-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone);1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-pyrrolidin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
CID 159593788
1-[5-chloro-4-(difluoromethyl)-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;2-[2-[2-(difluoromethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;1-[4-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-ethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(2-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone
CID 160479832

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
The IUPAC name of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone (CID 162096602) is 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone is CC1(C)OB(c2cc(OC(F)(F)F)ccc2Cl)OC1(C)C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(-c4cc(OC(F)(F)F)ccc4Cl)cc3c2)c1C.Cc1[nH]nc(C(=O)Cc2cnc3[nH]c(I)cc3c2)c1C.
What is the InChIKey of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
The InChIKey is ZEIHOBXLSLPDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2.C14H13IN4O.C13H15BClF3O3/c1-10-11(2)28-29-19(10)18(30)6-12-5-13-7-17(27-20(13)26-9-12)15-8-14(3-4-16(15)22)31-21(23,24)25;1-7-8(2)18-19-13(7)11(20)4-9-3-10-5-12(15)17-14(10)16-6-9;1-11(2)12(3,4)21-14(20-11)9-7-8(5-6-10(9)15)19-13(16,17)18/h3-5,7-9H,6H2,1-2H3,(H,26,27)(H,28,29);3,5-6H,4H2,1-2H3,(H,16,17)(H,18,19);5-7H,1-4H3.
What are the key properties of 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone?
2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone has a molecular weight of 1151.54 g/mol, XLogP of 12.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone;2-[2-chloro-5-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(2-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 162096602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).