bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine

C81H81F9N12O7S6 — CID 159592112

IUPACbis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine
SMILESC1CCNC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21
InChIInChI=1S/2C27H27F3N4O2S2.C23H18F3N3O3S2.C4H9N/c2*28-27(29,30)24-17-37-26(32-24)23-16-34(38(35,36)21-6-2-1-3-7-21)25-22(23)14-19(15-31-25)18-8-10-20(11-9-18)33-12-4-5-13-33;24-23(25,26)20-13-33-22(28-20)19-12-29(34(31,32)17-4-2-1-3-5-17)21-18(19)10-15(11-27-21)14-6-8-16(30)9-7-14;1-2-4-5-3-1/h2*1-3,6-7,14-18,20H,4-5,8-13H2;1-5,10-14H,6-9H2;5H,1-4H2
InChIKeyMKJJHYBELJXQOA-UHFFFAOYSA-N
MW1698.00 g/mol
LogP19.09
Rot. Bonds14

About bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine

bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine (PubChem CID 159592112) has the molecular formula C81H81F9N12O7S6 and a molecular weight of 1698.00 g/mol. Its IUPAC name is bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine.

Molecular Properties

Compound Namebis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine
PubChem CID159592112
Molecular FormulaC81H81F9N12O7S6
Molecular Weight1698.00 g/mol
Exact Mass1696.45
IUPAC Namebis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine
SMILESC1CCNC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21
InChIInChI=1S/2C27H27F3N4O2S2.C23H18F3N3O3S2.C4H9N/c2*28-27(29,30)24-17-37-26(32-24)23-16-34(38(35,36)21-6-2-1-3-7-21)25-22(23)14-19(15-31-25)18-8-10-20(11-9-18)33-12-4-5-13-33;24-23(25,26)20-13-33-22(28-20)19-12-29(34(31,32)17-4-2-1-3-5-17)21-18(19)10-15(11-27-21)14-6-8-16(30)9-7-14;1-2-4-5-3-1/h2*1-3,6-7,14-18,20H,4-5,8-13H2;1-5,10-14H,6-9H2;5H,1-4H2
InChIKeyMKJJHYBELJXQOA-UHFFFAOYSA-N
XLogP19.09
TPSA230.13 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.00
LogP ≤ 519.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine with MolForge

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Related Compounds

4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239675
8-amino-2-[(1S)-1-(2-fluorophenyl)ethyl]imino-1-thia-3-azaspiro[4.5]decan-4-one;5-(2-amino-4-pyridinyl)-2-[(1S)-1-(2,4-difluorophenyl)ethyl]imino-5-methyl-1,3-thiazolidin-4-one;2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(2-methyl-4-pyridinyl)-1,3-thiazolidin-4-one;2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazolidin-4-one;4-[2-[(1S)-1-(2-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzenesulfonamide;2-[(1S)-1-(2-fluorophenyl)ethyl]imino-8-methyl-1-thia-3-azaspiro[4.5]decan-4-one;5-methyl-5-(2-methyl-4-pyridinyl)-2-[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]imino-1,3-thiazolidin-4-one;5-methyl-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]imino-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 157130728
4-[4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine);methane
CID 157361492
Bis(2-[1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;1-methylpiperazine
CID 158151271
5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-4-methyl-2-phenyl-1,3-thiazole;4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2-phenyl-1,3-thiazole;4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole
CID 158837442
2-[1-(Benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;hydrochloride
CID 158879635
6-[3-cyano-1-(2,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(3,4-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(3,5-difluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-1-(4-fluorophenyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-methyl-1-(1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 160397353
Bis(1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-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;3,3-difluoropyrrolidine;methane;hydrochloride
CID 160598205
4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane);1,4-oxazepane
CID 160931077
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 160965132
6-[3-cyano-1-(6-cyanopyrimidin-4-yl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-ethyl-1-(3-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-[3-cyano-5-ethyl-1-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide;6-(3-cyano-5-ethyl-1-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 161027184
bis(1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161263898

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine?
The IUPAC name of bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine (CID 159592112) is bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine.
What is the SMILES notation for bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine?
The canonical SMILES for bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine is C1CCNC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(C3CCC(N4CCCC4)CC3)cnc21.
What is the InChIKey of bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine?
The InChIKey is MKJJHYBELJXQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27F3N4O2S2.C23H18F3N3O3S2.C4H9N/c2*28-27(29,30)24-17-37-26(32-24)23-16-34(38(35,36)21-6-2-1-3-7-21)25-22(23)14-19(15-31-25)18-8-10-20(11-9-18)33-12-4-5-13-33;24-23(25,26)20-13-33-22(28-20)19-12-29(34(31,32)17-4-2-1-3-5-17)21-18(19)10-15(11-27-21)14-6-8-16(30)9-7-14;1-2-4-5-3-1/h2*1-3,6-7,14-18,20H,4-5,8-13H2;1-5,10-14H,6-9H2;5H,1-4H2.
What are the key properties of bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine?
bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine has a molecular weight of 1698.00 g/mol, XLogP of 19.09, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[1-(benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;pyrrolidine is sourced from PubChem (CID 159592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).