[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc

C52H41Cl5F6N8O8S2Zn — CID 158855082

IUPAC[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.[Zn]
InChIInChI=1S/C26H20Cl3F3N4O4S.C26H21Cl2F3N4O4S.Zn/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)41(38,39)15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-40-10-8-35;1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)40(37,38)17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-39-10-8-34;/h2-6,11-13,21H,7-10H2,1H3;2-6,11-12,14H,7-10,13H2,1H3;
InChIKeyIZYFXVBCEHVOSL-UHFFFAOYSA-N
MW1326.72 g/mol
LogP11.47
Rot. Bonds10

About [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc

[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc (PubChem CID 158855082) has the molecular formula C52H41Cl5F6N8O8S2Zn and a molecular weight of 1326.72 g/mol. Its IUPAC name is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc.

Molecular Properties

Compound Name[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc
PubChem CID158855082
Molecular FormulaC52H41Cl5F6N8O8S2Zn
Molecular Weight1326.72 g/mol
Exact Mass1322.01
IUPAC Name[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.[Zn]
InChIInChI=1S/C26H20Cl3F3N4O4S.C26H21Cl2F3N4O4S.Zn/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)41(38,39)15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-40-10-8-35;1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)40(37,38)17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-39-10-8-34;/h2-6,11-13,21H,7-10H2,1H3;2-6,11-12,14H,7-10,13H2,1H3;
InChIKeyIZYFXVBCEHVOSL-UHFFFAOYSA-N
XLogP11.47
TPSA188.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.72
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc with MolForge

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Related Compounds

[4-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloropyridin-2-yl]-morpholin-4-ylmethanone
CID 124123487
[4-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloropyridin-2-yl]-morpholin-4-ylmethanone
CID 124123568
[3,5-Dichloro-4-[[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 146493955
[3,5-Dichloro-4-[chloro-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 146494104
[4-chloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-methyl-3-pyridinyl]-(4-ethylpiperidin-1-yl)methanone;[4,6-dichloro-5-[[6-(1,1-difluoroethyl)-1,4-dimethylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-morpholin-4-ylmethanone;1-[(3S,4R)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]propan-2-one;[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 157339034
[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 157379917
Lithium;1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;3,5-dichloro-2-(morpholine-4-carbonyl)pyridine-4-carbaldehyde;di(propan-2-yl)azanide
CID 158021287
[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone
CID 159228325
[3,5-dichloro-4-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;[3,5-dichloro-4-[[4-methyl-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]-2-pyridinyl]-morpholin-4-ylmethanone;dimethyl sulfate
CID 160739443
[4-[[1-(Benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;thionyl dichloride
CID 161437909
5-(2-acetamido-4-pyridinyl)-2-amino-N,N-dimethylpyridine-3-carboxamide;N-[4-[6-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-[6-amino-5-(2-phenylethylsulfamoyl)-3-pyridinyl]-2-pyridinyl]acetamide;N-[2-chloro-4-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,6-difluoro-N-[2-methyl-5-[2-(2-oxopropyl)-4-pyridinyl]-3-pyridinyl]benzenesulfonamide;1-[4-(1-methyl-3-pyrrolidin-1-ylsulfonylpyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]propan-2-one
CID 159384866

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc?
The IUPAC name of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc (CID 158855082) is [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc.
What is the SMILES notation for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc?
The canonical SMILES for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc is Cc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)cnc(C(=O)N3CCOCC3)c1Cl)n2S(=O)(=O)c1ccccc1.[Zn].
What is the InChIKey of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc?
The InChIKey is IZYFXVBCEHVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl3F3N4O4S.C26H21Cl2F3N4O4S.Zn/c1-14-11-19(26(30,31)32)34-24-16(14)12-18(36(24)41(38,39)15-5-3-2-4-6-15)21(28)20-17(27)13-33-23(22(20)29)25(37)35-7-9-40-10-8-35;1-15-11-21(26(29,30)31)33-24-18(15)12-16(35(24)40(37,38)17-5-3-2-4-6-17)13-19-20(27)14-32-23(22(19)28)25(36)34-7-9-39-10-8-34;/h2-6,11-13,21H,7-10H2,1H3;2-6,11-12,14H,7-10,13H2,1H3;.
What are the key properties of [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc?
[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc has a molecular weight of 1326.72 g/mol, XLogP of 11.47, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;[4-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,5-dichloro-2-pyridinyl]-morpholin-4-ylmethanone;zinc is sourced from PubChem (CID 158855082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).