sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride

C52H45Cl4FN9NaO5S2 — CID 160625023

IUPACsodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride
SMILESCc1nc2c(cc1CNC(=O)c1ccnc(Cc3ccc4ncc(Cl)cc4c3)c1)CCN2.Clc1ccc2cc[nH]c2n1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccc(Cl)nc21.[2H]CF.[H-].[Na+]
InChIInChI=1S/C25H22ClN5O.C13H9ClN2O2S.C7H5ClN2.C6H5ClO2S.CH3F.Na.H/c1-15-20(10-17-4-7-28-24(17)31-15)13-30-25(32)18-5-6-27-22(12-18)9-16-2-3-23-19(8-16)11-21(26)14-29-23;14-12-7-6-10-8-9-16(13(10)15-12)19(17,18)11-4-2-1-3-5-11;8-6-2-1-5-3-4-9-7(5)10-6;7-10(8,9)6-4-2-1-3-5-6;1-2;;/h2-3,5-6,8,10-12,14H,4,7,9,13H2,1H3,(H,28,31)(H,30,32);1-9H;1-4H,(H,9,10);1-5H;1H3;;/q;;;;;+1;-1/i;;;;1D;;
InChIKeyYKCPWNKZDWPQLF-VOEPQHRLSA-N
MW1124.93 g/mol
LogP8.93
Rot. Bonds8

About sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride

sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride (PubChem CID 160625023) has the molecular formula C52H45Cl4FN9NaO5S2 and a molecular weight of 1124.93 g/mol. Its IUPAC name is sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride.

Molecular Properties

Compound Namesodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride
PubChem CID160625023
Molecular FormulaC52H45Cl4FN9NaO5S2
Molecular Weight1124.93 g/mol
Exact Mass1122.17
IUPAC Namesodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride
SMILESCc1nc2c(cc1CNC(=O)c1ccnc(Cc3ccc4ncc(Cl)cc4c3)c1)CCN2.Clc1ccc2cc[nH]c2n1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccc(Cl)nc21.[2H]CF.[H-].[Na+]
InChIInChI=1S/C25H22ClN5O.C13H9ClN2O2S.C7H5ClN2.C6H5ClO2S.CH3F.Na.H/c1-15-20(10-17-4-7-28-24(17)31-15)13-30-25(32)18-5-6-27-22(12-18)9-16-2-3-23-19(8-16)11-21(26)14-29-23;14-12-7-6-10-8-9-16(13(10)15-12)19(17,18)11-4-2-1-3-5-11;8-6-2-1-5-3-4-9-7(5)10-6;7-10(8,9)6-4-2-1-3-5-6;1-2;;/h2-3,5-6,8,10-12,14H,4,7,9,13H2,1H3,(H,28,31)(H,30,32);1-9H;1-4H,(H,9,10);1-5H;1H3;;/q;;;;;+1;-1/i;;;;1D;;
InChIKeyYKCPWNKZDWPQLF-VOEPQHRLSA-N
XLogP8.93
TPSA194.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.93
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride with MolForge

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Related Compounds

US10023557, Example 19
CID 118665214
US10023557, Example 291
CID 126501518
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-fluoro-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118212472
N-benzyl-3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145591
3-(4-chloro-8-fluoroquinolin-6-yl)-1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 135145758
6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one;1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one;1-methyl-6-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 160764409
(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
CID 162144827
2-[(3-chloro-8-methylsulfonylquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide
CID 118213237
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(3-methyl-2-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665269
N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(2-methyl-8-methylsulfonylquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118665421
4-amino-N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-2-pyridinyl]amino]phenyl]benzamide;4-amino-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide;ethane
CID 144611468
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;methane
CID 144611477

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride?
The IUPAC name of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride (CID 160625023) is sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride.
What is the SMILES notation for sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride?
The canonical SMILES for sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride is Cc1nc2c(cc1CNC(=O)c1ccnc(Cc3ccc4ncc(Cl)cc4c3)c1)CCN2.Clc1ccc2cc[nH]c2n1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccc(Cl)nc21.[2H]CF.[H-].[Na+].
What is the InChIKey of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride?
The InChIKey is YKCPWNKZDWPQLF-VOEPQHRLSA-N. The full InChI is InChI=1S/C25H22ClN5O.C13H9ClN2O2S.C7H5ClN2.C6H5ClO2S.CH3F.Na.H/c1-15-20(10-17-4-7-28-24(17)31-15)13-30-25(32)18-5-6-27-22(12-18)9-16-2-3-23-19(8-16)11-21(26)14-29-23;14-12-7-6-10-8-9-16(13(10)15-12)19(17,18)11-4-2-1-3-5-11;8-6-2-1-5-3-4-9-7(5)10-6;7-10(8,9)6-4-2-1-3-5-6;1-2;;/h2-3,5-6,8,10-12,14H,4,7,9,13H2,1H3,(H,28,31)(H,30,32);1-9H;1-4H,(H,9,10);1-5H;1H3;;/q;;;;;+1;-1/i;;;;1D;;.
What are the key properties of sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride?
sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride has a molecular weight of 1124.93 g/mol, XLogP of 8.93, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonyl chloride;1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine;6-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(3-chloroquinolin-6-yl)methyl]-N-[(6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]pyridine-4-carboxamide;deuterio(fluoro)methane;hydride is sourced from PubChem (CID 160625023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).