1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

C17H11BrF2N4O2S — CID 59238846

IUPAC1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)F)c2)c2cc(Br)cnc21
InChIInChI=1S/C17H11BrF2N4O2S/c18-12-6-14-15(11-7-22-23(9-11)17(19)20)10-24(16(14)21-8-12)27(25,26)13-4-2-1-3-5-13/h1-10,17H
InChIKeyLJSMYPCNEQQFSM-UHFFFAOYSA-N
MW453.27 g/mol
LogP4.29
Rot. Bonds4

About 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (PubChem CID 59238846) has the molecular formula C17H11BrF2N4O2S and a molecular weight of 453.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
PubChem CID59238846
Molecular FormulaC17H11BrF2N4O2S
Molecular Weight453.27 g/mol
Exact Mass451.98
IUPAC Name1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)F)c2)c2cc(Br)cnc21
InChIInChI=1S/C17H11BrF2N4O2S/c18-12-6-14-15(11-7-22-23(9-11)17(19)20)10-24(16(14)21-8-12)27(25,26)13-4-2-1-3-5-13/h1-10,17H
InChIKeyLJSMYPCNEQQFSM-UHFFFAOYSA-N
XLogP4.29
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[12-(4-Bromophenyl)-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]benzenesulfonamide
CID 90645423
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
3-bromo-5-fluoro-1-tosyl-1H-pyrrolo(2,3-b)pyridine
CID 71251330
1-Benzenesulfonyl-5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
CID 24229240
4-[1-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155540138
4-[1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155545155
1-((4-Fluorophenyl)sulfonyl)-5-(1-methyl-1h-pyrazol-4-yl)-1h-pyrrolo[2,3-b]pyridine
CID 176453123
5-(1-Methyl-1h-pyrazol-4-yl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)-1h-pyrrolo[2,3-b]pyridine
CID 176453183
4-{1-Methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1,2,3,6-tetrahydropyridine
CID 53161185
4-{1-Propyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]-1,2,3,6-tetrahydropyridine
CID 53161229
1-Benzenesulfonyl-5-bromo-1H-pyrrolo[2,3-b]pyridine
CID 24229246
4-Bromo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-B]pyridine
CID 45074561

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine (CID 59238846) is 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)F)c2)c2cc(Br)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is LJSMYPCNEQQFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N4O2S/c18-12-6-14-15(11-7-22-23(9-11)17(19)20)10-24(16(14)21-8-12)27(25,26)13-4-2-1-3-5-13/h1-10,17H.
What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 453.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-bromo-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).