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

C93H111N15O7S6 — CID 157345694

IUPAC4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine
SMILESC1CCNC1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
InChIInChI=1S/2C31H37N5O2S2.C27H28N4O3S2.C4H9N/c2*1-34-15-7-10-29(34)31-33-28(21-39-31)27-20-36(40(37,38)25-8-3-2-4-9-25)30-26(27)18-23(19-32-30)22-11-13-24(14-12-22)35-16-5-6-17-35;1-30-13-5-8-25(30)27-29-24(17-35-27)23-16-31(36(33,34)21-6-3-2-4-7-21)26-22(23)14-19(15-28-26)18-9-11-20(32)12-10-18;1-2-4-5-3-1/h2*2-4,8-9,18-22,24,29H,5-7,10-17H2,1H3;2-4,6-7,14-18,25H,5,8-13H2,1H3;5H,1-4H2
InChIKeyBGYBFLZDHFUMCU-UHFFFAOYSA-N
MW1743.41 g/mol
LogP18.33
Rot. Bonds17

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

4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine (PubChem CID 157345694) has the molecular formula C93H111N15O7S6 and a molecular weight of 1743.41 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine
PubChem CID157345694
Molecular FormulaC93H111N15O7S6
Molecular Weight1743.41 g/mol
Exact Mass1741.71
IUPAC Name4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine
SMILESC1CCNC1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1
InChIInChI=1S/2C31H37N5O2S2.C27H28N4O3S2.C4H9N/c2*1-34-15-7-10-29(34)31-33-28(21-39-31)27-20-36(40(37,38)25-8-3-2-4-9-25)30-26(27)18-23(19-32-30)22-11-13-24(14-12-22)35-16-5-6-17-35;1-30-13-5-8-25(30)27-29-24(17-35-27)23-16-31(36(33,34)21-6-3-2-4-7-21)26-22(23)14-19(15-28-26)18-9-11-20(32)12-10-18;1-2-4-5-3-1/h2*2-4,8-9,18-22,24,29H,5-7,10-17H2,1H3;2-4,6-7,14-18,25H,5,8-13H2,1H3;5H,1-4H2
InChIKeyBGYBFLZDHFUMCU-UHFFFAOYSA-N
XLogP18.33
TPSA239.85 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.41
LogP ≤ 518.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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

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Related Compounds

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
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
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
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
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
(2S,4R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[3-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[3-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-N-[[3-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-5-fluorophenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 163785872
4-[1-(Benzenesulfonyl)-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239656
4-[1-(Benzenesulfonyl)-3-(2-methyl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239659
4-[1-(Benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole
CID 59239662

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine (CID 157345694) is 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine is C1CCNC1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCCC5)CC4)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine?
The InChIKey is BGYBFLZDHFUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H37N5O2S2.C27H28N4O3S2.C4H9N/c2*1-34-15-7-10-29(34)31-33-28(21-39-31)27-20-36(40(37,38)25-8-3-2-4-9-25)30-26(27)18-23(19-32-30)22-11-13-24(14-12-22)35-16-5-6-17-35;1-30-13-5-8-25(30)27-29-24(17-35-27)23-16-31(36(33,34)21-6-3-2-4-7-21)26-22(23)14-19(15-28-26)18-9-11-20(32)12-10-18;1-2-4-5-3-1/h2*2-4,8-9,18-22,24,29H,5-7,10-17H2,1H3;2-4,6-7,14-18,25H,5,8-13H2,1H3;5H,1-4H2.
What are the key properties of 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine?
4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine has a molecular weight of 1743.41 g/mol, XLogP of 18.33, 17 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;bis(4-[1-(benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpyrrolidin-2-yl)-1,3-thiazole);pyrrolidine is sourced from PubChem (CID 157345694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).