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

C82H92ClF6N15O7S3 — CID 160598205

IUPACbis(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
SMILESC.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.FC1(F)CCNC1
InChIInChI=1S/2C27H29F2N5O2S.C23H22N4O3S.C4H7F2N.CH4.ClH/c2*1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33;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;5-4(6)1-2-7-3-4;;/h2*2-6,13-17,19,22H,7-12,18H2,1H3;2-6,11-16H,7-10H2,1H3;7H,1-3H2;1H4;1H
InChIKeyLTZKINNIBOFQOO-UHFFFAOYSA-N
MW1645.38 g/mol
LogP15.66
Rot. Bonds14

About 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

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 (PubChem CID 160598205) has the molecular formula C82H92ClF6N15O7S3 and a molecular weight of 1645.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID160598205
Molecular FormulaC82H92ClF6N15O7S3
Molecular Weight1645.38 g/mol
Exact Mass1643.61
IUPAC Namebis(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
SMILESC.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.FC1(F)CCNC1
InChIInChI=1S/2C27H29F2N5O2S.C23H22N4O3S.C4H7F2N.CH4.ClH/c2*1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33;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;5-4(6)1-2-7-3-4;;/h2*2-6,13-17,19,22H,7-12,18H2,1H3;2-6,11-16H,7-10H2,1H3;7H,1-3H2;1H4;1H
InChIKeyLTZKINNIBOFQOO-UHFFFAOYSA-N
XLogP15.66
TPSA244.92 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.38
LogP ≤ 515.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Related Compounds

3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine 2,2,2-trifluoroacetate
CID 118195007
1-(Benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane
CID 157125040
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;bis(1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]propan-1-one);4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-4-yl]propan-1-one
CID 158050142
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
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
1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 160332071
1-(benzenesulfonyl)-5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine;methane
CID 160587327
bis(1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-4-[4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]propan-1-one);4-[3-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-oxopropyl]-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbonitrile;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[3-(trifluoromethyl)-1-[4-(trifluoromethyl)cyclohexyl]pyrazol-4-yl]propan-1-one
CID 161182974
3-acetyl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide;3-[(E)-but-2-enoyl]-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide;3-pyrazolo[1,5-a]pyrimidin-7-yl-N-[(1S,3R)-3-(1,2,4-triazol-4-yl)cyclohexyl]-5-(trifluoromethyl)benzenesulfonamide
CID 161806543
Bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine);4-[1-(benzenesulfonyl)-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one;methane;1-methylpiperazine
CID 161812497
1-(benzenesulfonyl)-5-[(4S)-4-(4-methylpiperazin-1-yl)cyclohexen-1-yl]-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[1-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 162196710
N-[1-[7-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-2,3,4,5-tetradeuteriobenzamide;N,2,3,4,5,6-hexadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,2,6-trideuterio-5-[3,5-dideuterio-1-(trideuteriomethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzamide
CID 89955713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCC(F)(F)C5)CC4)cc23)cn1.FC1(F)CCNC1.
What is the InChIKey of 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?
The InChIKey is LTZKINNIBOFQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29F2N5O2S.C23H22N4O3S.C4H7F2N.CH4.ClH/c2*1-32-16-21(15-31-32)25-17-34(37(35,36)23-5-3-2-4-6-23)26-24(25)13-20(14-30-26)19-7-9-22(10-8-19)33-12-11-27(28,29)18-33;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;5-4(6)1-2-7-3-4;;/h2*2-6,13-17,19,22H,7-12,18H2,1H3;2-6,11-16H,7-10H2,1H3;7H,1-3H2;1H4;1H.
What are the key properties of 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?
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 has a molecular weight of 1645.38 g/mol, XLogP of 15.66, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160598205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).