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

C84H90F9N15O7S6 — CID 158151271

IUPACbis(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
SMILESCN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCNCC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/2C28H30F3N5O2S2.C23H18F3N3O3S2.C5H12N2/c2*1-34-11-13-35(14-12-34)21-9-7-19(8-10-21)20-15-23-24(27-33-25(18-39-27)28(29,30)31)17-36(26(23)32-16-20)40(37,38)22-5-3-2-4-6-22;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;1-7-4-2-6-3-5-7/h2*2-6,15-19,21H,7-14H2,1H3;1-5,10-14H,6-9H2;6H,2-5H2,1H3
InChIKeyFVDGLSBYGCJIRM-UHFFFAOYSA-N
MW1785.13 g/mol
LogP16.54
Rot. Bonds14

About 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

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 (PubChem CID 158151271) has the molecular formula C84H90F9N15O7S6 and a molecular weight of 1785.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158151271
Molecular FormulaC84H90F9N15O7S6
Molecular Weight1785.13 g/mol
Exact Mass1783.53
IUPAC Namebis(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
SMILESCN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCNCC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/2C28H30F3N5O2S2.C23H18F3N3O3S2.C5H12N2/c2*1-34-11-13-35(14-12-34)21-9-7-19(8-10-21)20-15-23-24(27-33-25(18-39-27)28(29,30)31)17-36(26(23)32-16-20)40(37,38)22-5-3-2-4-6-22;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;1-7-4-2-6-3-5-7/h2*2-6,15-19,21H,7-14H2,1H3;1-5,10-14H,6-9H2;6H,2-5H2,1H3
InChIKeyFVDGLSBYGCJIRM-UHFFFAOYSA-N
XLogP16.54
TPSA239.85 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.13
LogP ≤ 516.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze 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 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
5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-[[(2S)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-[(3,3-difluorocyclohexyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-[(4-fluoro-4-methylcyclohexyl)amino]-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 157229357
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
5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-[(3,3-difluorocyclohexyl)amino]-5-(trifluoromethyl)-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-[(4-fluoro-4-methylcyclohexyl)amino]-4-methyl-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 157384565
1-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157593490
bis(2-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole);4-[4-[3-[4-(1-methylpiperidin-4-yl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane)
CID 157780633
N-[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine;1-[2-[[2-ethyl-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
CID 158718347
N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-2-fluoro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;2-[1-[(2S)-1-[2,4-dimethyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide;2-[1-[(2S)-1-[2,4-dimethyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N-methylacetamide;N-[1-[[1-[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-2,4-dimethylindol-5-yl]methyl]piperidin-4-yl]-2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 158823870
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-methyl-4-[5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole);4-[4-[3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;2-[5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole;bis(4-[4-[3-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine)
CID 158963062
5-[6-(cyclohexylamino)-5-(difluoromethyl)-3-pyridinyl]-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 158996730
5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-4-(4,4-difluoropiperidine-1-carbonyl)-N-(3-hydroxy-3-methylbutyl)-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-4-methyl-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide;5-[6-(cyclohexylamino)-5-(trifluoromethyl)-3-pyridinyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide;methane
CID 159091290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCN(C2CCC(c3cnc4c(c3)c(-c3nc(C(F)(F)F)cs3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.CN1CCNCC1.O=C1CCC(c2cnc3c(c2)c(-c2nc(C(F)(F)F)cs2)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is FVDGLSBYGCJIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30F3N5O2S2.C23H18F3N3O3S2.C5H12N2/c2*1-34-11-13-35(14-12-34)21-9-7-19(8-10-21)20-15-23-24(27-33-25(18-39-27)28(29,30)31)17-36(26(23)32-16-20)40(37,38)22-5-3-2-4-6-22;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;1-7-4-2-6-3-5-7/h2*2-6,15-19,21H,7-14H2,1H3;1-5,10-14H,6-9H2;6H,2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1785.13 g/mol, XLogP of 16.54, 14 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158151271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).