N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide

C27H20BrCl2F2N3O4S — CID 166900184

IUPACN-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12
InChIInChI=1S/C27H20BrCl2F2N3O4S/c28-14-11-16-17(13-35(26(16)33-12-14)27(37)22-18(29)7-4-8-19(22)30)25(36)23-20(31)9-10-21(24(23)32)34-40(38,39)15-5-2-1-3-6-15/h4,7-13,15,34H,1-3,5-6H2
InChIKeyKELMYDRYQHIUAM-UHFFFAOYSA-N
MW671.35 g/mol
LogP7.38
Rot. Bonds6

About N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide

N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide (PubChem CID 166900184) has the molecular formula C27H20BrCl2F2N3O4S and a molecular weight of 671.35 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide
PubChem CID166900184
Molecular FormulaC27H20BrCl2F2N3O4S
Molecular Weight671.35 g/mol
Exact Mass668.97
IUPAC NameN-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1cn(C(=O)c2c(Cl)cccc2Cl)c2ncc(Br)cc12
InChIInChI=1S/C27H20BrCl2F2N3O4S/c28-14-11-16-17(13-35(26(16)33-12-14)27(37)22-18(29)7-4-8-19(22)30)25(36)23-20(31)9-10-21(24(23)32)34-40(38,39)15-5-2-1-3-6-15/h4,7-13,15,34H,1-3,5-6H2
InChIKeyKELMYDRYQHIUAM-UHFFFAOYSA-N
XLogP7.38
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.35
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfinamide
CID 167009632
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
CID 146302463
(3-amino-2-fluoro-6-methoxyphenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 162741632
CID 163604793
CID 163604793
(3-aminophenyl)-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 146302448
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
CID 88580347
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
3-[3-[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroanilino]sulfanylpropyl acetate
CID 130358736
2-chloro-6-(cyclohexylsulfonylamino)benzoic acid
CID 63724305
N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide
CID 166900329

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide?
The IUPAC name of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide (CID 166900184) is N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide?
The canonical SMILES for N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)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]-2,4-difluorophenyl]cyclohexanesulfonamide?
The InChIKey is KELMYDRYQHIUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrCl2F2N3O4S/c28-14-11-16-17(13-35(26(16)33-12-14)27(37)22-18(29)7-4-8-19(22)30)25(36)23-20(31)9-10-21(24(23)32)34-40(38,39)15-5-2-1-3-6-15/h4,7-13,15,34H,1-3,5-6H2.
What are the key properties of N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide?
N-[3-[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclohexanesulfonamide has a molecular weight of 671.35 g/mol, XLogP of 7.38, 6 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]-2,4-difluorophenyl]cyclohexanesulfonamide is sourced from PubChem (CID 166900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).