1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

C46H44F2N8O5S2 — CID 158576336

IUPAC1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(F)(F)CC4)cc23)cn1
InChIInChI=1S/C23H22F2N4O2S.C23H22N4O3S/c1-28-14-18(13-27-28)21-15-29(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(12-26-22)16-7-9-23(24,25)10-8-16;1-26-14-18(13-25-26)22-15-27(31(29,30)20-5-3-2-4-6-20)23-21(22)11-17(12-24-23)16-7-9-19(28)10-8-16/h2-6,11-16H,7-10H2,1H3;2-6,11-16H,7-10H2,1H3
InChIKeyHSRYLFHGISJUBY-UHFFFAOYSA-N
MW891.04 g/mol
LogP8.87
Rot. Bonds8

About 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one

1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (PubChem CID 158576336) has the molecular formula C46H44F2N8O5S2 and a molecular weight of 891.04 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
PubChem CID158576336
Molecular FormulaC46H44F2N8O5S2
Molecular Weight891.04 g/mol
Exact Mass890.28
IUPAC Name1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(F)(F)CC4)cc23)cn1
InChIInChI=1S/C23H22F2N4O2S.C23H22N4O3S/c1-28-14-18(13-27-28)21-15-29(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(12-26-22)16-7-9-23(24,25)10-8-16;1-26-14-18(13-25-26)22-15-27(31(29,30)20-5-3-2-4-6-20)23-21(22)11-17(12-24-23)16-7-9-19(28)10-8-16/h2-6,11-16H,7-10H2,1H3;2-6,11-16H,7-10H2,1H3
InChIKeyHSRYLFHGISJUBY-UHFFFAOYSA-N
XLogP8.87
TPSA156.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.04
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one with MolForge

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Related Compounds

1-(Benzenesulfonyl)-5-(4-fluorophenyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 57830145
4-[1-(Benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59238598
1-(Benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 59238613
1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
1-(benzenesulfonyl)-5-[4-[(3S)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238642
1-(Benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238654
1-(Benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238686
4-[1-(Benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexan-1-one
CID 59238818
1-(Benzenesulfonyl)-5-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 67513805
1-(Benzenesulfonyl)-5-[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 67522159
1-(Benzenesulfonyl)-5-(4-methylidenecyclohexyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 70296465
1-(Benzenesulfonyl)-5-cyclohexyl-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine
CID 70298585

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The IUPAC name of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one (CID 158576336) is 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(F)(F)CC4)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
The InChIKey is HSRYLFHGISJUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2S.C23H22N4O3S/c1-28-14-18(13-27-28)21-15-29(32(30,31)19-5-3-2-4-6-19)22-20(21)11-17(12-26-22)16-7-9-23(24,25)10-8-16;1-26-14-18(13-25-26)22-15-27(31(29,30)20-5-3-2-4-6-20)23-21(22)11-17(12-24-23)16-7-9-19(28)10-8-16/h2-6,11-16H,7-10H2,1H3;2-6,11-16H,7-10H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one?
1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one has a molecular weight of 891.04 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 158576336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).