N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide

C26H19BrCl2F2N4O4S — CID 167009632

IUPACN-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide
SMILESCOc1c(NS(=O)N2CCC(F)C2)ccc(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12
InChIInChI=1S/C26H19BrCl2F2N4O4S/c1-39-24-20(33-40(38)34-8-7-14(30)11-34)6-5-19(31)22(24)23(36)16-12-35(25-15(16)9-13(27)10-32-25)26(37)21-17(28)3-2-4-18(21)29/h2-6,9-10,12,14,33H,7-8,11H2,1H3
InChIKeyUOBOAWAZAYAIAJ-UHFFFAOYSA-N
MW672.34 g/mol
LogP6.21
Rot. Bonds7

About N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide

N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide (PubChem CID 167009632) has the molecular formula C26H19BrCl2F2N4O4S and a molecular weight of 672.34 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide
PubChem CID167009632
Molecular FormulaC26H19BrCl2F2N4O4S
Molecular Weight672.34 g/mol
Exact Mass669.97
IUPAC NameN-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide
SMILESCOc1c(NS(=O)N2CCC(F)C2)ccc(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12
InChIInChI=1S/C26H19BrCl2F2N4O4S/c1-39-24-20(33-40(38)34-8-7-14(30)11-34)6-5-19(31)22(24)23(36)16-12-35(25-15(16)9-13(27)10-32-25)26(37)21-17(28)3-2-4-18(21)29/h2-6,9-10,12,14,33H,7-8,11H2,1H3
InChIKeyUOBOAWAZAYAIAJ-UHFFFAOYSA-N
XLogP6.21
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.34
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide
CID 166900184
(3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 162741632
(3-amino-2,6-difluorophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone;(3-amino-2,6-difluorophenyl)-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 159549230
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 146302463
N-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2-ethenyl-4-fluorophenyl]propane-1-sulfonamide
CID 163493149
CID 163604793
CID 163604793
[5-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]methanone
CID 170548659
2-(3-amino-2,6-difluorophenyl)-1-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 154022268
2-(4-bromopyrazol-1-yl)pyrimidine;2,6-dichlorobenzoyl chloride;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(1-pyrimidin-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 157193278
(3R)-N-[3-[5-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide
CID 135173469
(2-amino-5-chlorophenyl)-(2-chloro-6-fluorophenyl)methanone
CID 67505353
(2-chloro-6-fluorophenyl)-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 154576628

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide?
The IUPAC name of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide (CID 167009632) is N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide.
What is the SMILES notation for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide?
The canonical SMILES for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide is COc1c(NS(=O)N2CCC(F)C2)ccc(F)c1C(=O)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12.
What is the InChIKey of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide?
The InChIKey is UOBOAWAZAYAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrCl2F2N4O4S/c1-39-24-20(33-40(38)34-8-7-14(30)11-34)6-5-19(31)22(24)23(36)16-12-35(25-15(16)9-13(27)10-32-25)26(37)21-17(28)3-2-4-18(21)29/h2-6,9-10,12,14,33H,7-8,11H2,1H3.
What are the key properties of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide?
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide has a molecular weight of 672.34 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide is sourced from PubChem (CID 167009632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).