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

C22H20F2N4O2S — CID 143731834

IUPAC1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3CCC(F)(F)CC3)cnc21
InChIInChI=1S/C22H20F2N4O2S/c23-22(24)8-6-15(7-9-22)16-10-19-20(17-12-26-27-13-17)14-28(21(19)25-11-16)31(29,30)18-4-2-1-3-5-18/h1-5,10-15H,6-9H2,(H,26,27)
InChIKeyILKFGWLLVDJGGH-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.96
Rot. Bonds4

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

1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 143731834) has the molecular formula C22H20F2N4O2S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID143731834
Molecular FormulaC22H20F2N4O2S
Molecular Weight442.49 g/mol
Exact Mass442.13
IUPAC Name1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3CCC(F)(F)CC3)cnc21
InChIInChI=1S/C22H20F2N4O2S/c23-22(24)8-6-15(7-9-22)16-10-19-20(17-12-26-27-13-17)14-28(21(19)25-11-16)31(29,30)18-4-2-1-3-5-18/h1-5,10-15H,6-9H2,(H,26,27)
InChIKeyILKFGWLLVDJGGH-UHFFFAOYSA-N
XLogP4.96
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 143731787
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
CID 68971600
1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride
CID 118060388
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
CID 143731673
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
CID 59238682
4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59238624
2-[1-(benzenesulfonyl)-5-(4-methylidenecyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 70296545
(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
CID 59238727
4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 143731502
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 158870015

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 143731834) is 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(C3CCC(F)(F)CC3)cnc21.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is ILKFGWLLVDJGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2S/c23-22(24)8-6-15(7-9-22)16-10-19-20(17-12-26-27-13-17)14-28(21(19)25-11-16)31(29,30)18-4-2-1-3-5-18/h1-5,10-15H,6-9H2,(H,26,27).
What are the key properties of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 442.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143731834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).