bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride

C82H95ClF3N15O7S3 — CID 159711764

IUPACbis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride
SMILESC.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CC[C@@H](F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CC[C@@H](F)C5)CC4)cc23)cn1.F[C@@H]1CCNC1
InChIInChI=1S/2C27H30FN5O2S.C23H22N4O3S.C4H8FN.CH4.ClH/c2*1-31-16-21(15-30-31)26-18-33(36(34,35)24-5-3-2-4-6-24)27-25(26)13-20(14-29-27)19-7-9-23(10-8-19)32-12-11-22(28)17-32;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;5-4-1-2-6-3-4;;/h2*2-6,13-16,18-19,22-23H,7-12,17H2,1H3;2-6,11-16H,7-10H2,1H3;4,6H,1-3H2;1H4;1H/t2*19?,22-,23?;;4-;;/m11.1../s1
InChIKeyQSTJRGSJMCAGQY-PFIUACGLSA-N
MW1591.41 g/mol
LogP14.76
Rot. Bonds14

About bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride

bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride (PubChem CID 159711764) has the molecular formula C82H95ClF3N15O7S3 and a molecular weight of 1591.41 g/mol. Its IUPAC name is bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride.

Molecular Properties

Compound Namebis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride
PubChem CID159711764
Molecular FormulaC82H95ClF3N15O7S3
Molecular Weight1591.41 g/mol
Exact Mass1589.63
IUPAC Namebis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride
SMILESC.Cl.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CC[C@@H](F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CC[C@@H](F)C5)CC4)cc23)cn1.F[C@@H]1CCNC1
InChIInChI=1S/2C27H30FN5O2S.C23H22N4O3S.C4H8FN.CH4.ClH/c2*1-31-16-21(15-30-31)26-18-33(36(34,35)24-5-3-2-4-6-24)27-25(26)13-20(14-29-27)19-7-9-23(10-8-19)32-12-11-22(28)17-32;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;5-4-1-2-6-3-4;;/h2*2-6,13-16,18-19,22-23H,7-12,17H2,1H3;2-6,11-16H,7-10H2,1H3;4,6H,1-3H2;1H4;1H/t2*19?,22-,23?;;4-;;/m11.1../s1
InChIKeyQSTJRGSJMCAGQY-PFIUACGLSA-N
XLogP14.76
TPSA244.92 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.41
LogP ≤ 514.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride with MolForge

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Related Compounds

1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238617
bis(1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-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;methane;methanol;1-methylpiperazine;hydrochloride
CID 159412562
5-[4-(azetidin-1-yl)cyclohexyl]-1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 59238703
4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59238624
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-b]pyridine
CID 59238682
(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine
CID 59238727
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-1-propan-2-ylcyclohexan-1-amine
CID 68971600
4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239720
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-ethoxyethyl)-N-ethylcyclohexan-1-amine;N-(2-ethoxyethyl)-N-ethyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 158870015
4-[1-(benzenesulfonyl)-3-(2-pyrrolidin-2-yl-1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 143731502
2-[[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol;2-[[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-propylamino]ethanol
CID 157165611
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine
CID 59238688

Frequently Asked Questions

What is the IUPAC name of bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride?
The IUPAC name of bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride (CID 159711764) is bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride.
What is the SMILES notation for bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride?
The canonical SMILES for bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;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(N5CC[C@@H](F)C5)CC4)cc23)cn1.Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CC[C@@H](F)C5)CC4)cc23)cn1.F[C@@H]1CCNC1.
What is the InChIKey of bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride?
The InChIKey is QSTJRGSJMCAGQY-PFIUACGLSA-N. The full InChI is InChI=1S/2C27H30FN5O2S.C23H22N4O3S.C4H8FN.CH4.ClH/c2*1-31-16-21(15-30-31)26-18-33(36(34,35)24-5-3-2-4-6-24)27-25(26)13-20(14-29-27)19-7-9-23(10-8-19)32-12-11-22(28)17-32;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;5-4-1-2-6-3-4;;/h2*2-6,13-16,18-19,22-23H,7-12,17H2,1H3;2-6,11-16H,7-10H2,1H3;4,6H,1-3H2;1H4;1H/t2*19?,22-,23?;;4-;;/m11.1../s1.
What are the key properties of bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride?
bis(1-(benzenesulfonyl)-5-[4-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride has a molecular weight of 1591.41 g/mol, XLogP of 14.76, 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-[(3R)-3-fluoropyrrolidin-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;(3R)-3-fluoropyrrolidine;methane;hydrochloride is sourced from PubChem (CID 159711764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).