acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane

C51H52BBrCl2F3N11O10S3 — CID 158241556

IUPACacetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane
SMILESC.C.CC(=O)Nc1cc(-c2cncc3c2ccn3S(=O)(=O)C2CC2)c(F)cn1.CC(N)=O.O=S(=O)(C1CC1)n1ccc2c(-c3cc(Cl)ncc3F)cncc21.O=S(=O)(C1CC1)n1ccc2c(Br)cncc21.OB(O)c1cc(Cl)ncc1F
InChIInChI=1S/C17H15FN4O3S.C15H11ClFN3O2S.C10H9BrN2O2S.C5H4BClFNO2.C2H5NO.2CH4/c1-10(23)21-17-6-13(15(18)8-20-17)14-7-19-9-16-12(14)4-5-22(16)26(24,25)11-2-3-11;16-15-5-11(13(17)7-19-15)12-6-18-8-14-10(12)3-4-20(14)23(21,22)9-1-2-9;11-9-5-12-6-10-8(9)3-4-13(10)16(14,15)7-1-2-7;7-5-1-3(6(10)11)4(8)2-9-5;1-2(3)4;;/h4-9,11H,2-3H2,1H3,(H,20,21,23);3-9H,1-2H2;3-7H,1-2H2;1-2,10-11H;1H3,(H2,3,4);2*1H4
InChIKeyGFPFWTJYTAQQHQ-UHFFFAOYSA-N
MW1293.86 g/mol
LogP8.22
Rot. Bonds10

About acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane

acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane (PubChem CID 158241556) has the molecular formula C51H52BBrCl2F3N11O10S3 and a molecular weight of 1293.86 g/mol. Its IUPAC name is acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane.

Molecular Properties

Compound Nameacetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane
PubChem CID158241556
Molecular FormulaC51H52BBrCl2F3N11O10S3
Molecular Weight1293.86 g/mol
Exact Mass1291.17
IUPAC Nameacetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane
SMILESC.C.CC(=O)Nc1cc(-c2cncc3c2ccn3S(=O)(=O)C2CC2)c(F)cn1.CC(N)=O.O=S(=O)(C1CC1)n1ccc2c(-c3cc(Cl)ncc3F)cncc21.O=S(=O)(C1CC1)n1ccc2c(Br)cncc21.OB(O)c1cc(Cl)ncc1F
InChIInChI=1S/C17H15FN4O3S.C15H11ClFN3O2S.C10H9BrN2O2S.C5H4BClFNO2.C2H5NO.2CH4/c1-10(23)21-17-6-13(15(18)8-20-17)14-7-19-9-16-12(14)4-5-22(16)26(24,25)11-2-3-11;16-15-5-11(13(17)7-19-15)12-6-18-8-14-10(12)3-4-20(14)23(21,22)9-1-2-9;11-9-5-12-6-10-8(9)3-4-13(10)16(14,15)7-1-2-7;7-5-1-3(6(10)11)4(8)2-9-5;1-2(3)4;;/h4-9,11H,2-3H2,1H3,(H,20,21,23);3-9H,1-2H2;3-7H,1-2H2;1-2,10-11H;1H3,(H2,3,4);2*1H4
InChIKeyGFPFWTJYTAQQHQ-UHFFFAOYSA-N
XLogP8.22
TPSA307.20 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.86
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane with MolForge

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Related Compounds

4-bromo-7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridine;2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide;2,2-difluoro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropane-1-carboxamide;methane
CID 159172724
4-bromo-1-cyclopropylsulfonylpyrazolo[3,4-c]pyridine;4-bromo-2-cyclopropylsulfonylpyrazolo[3,4-c]pyridine;7-bromo-3H-pyrrolo[3,4-c]pyridine;cyclopropanesulfonyl chloride;N-[4-(1-cyclopropylsulfonylpyrazolo[5,4-c]pyridin-4-yl)-2-pyridinyl]acetamide;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 158637384
N-[4-(5-amino-6-methyl-3-pyridinyl)-2-pyridinyl]acetamide;5-bromo-2-methylpyridin-3-amine;2-chloro-4-fluorobenzenesulfonyl chloride;N-[4-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 158955186
sodium;3-bromo-5-(3-chloropropylsulfonylmethyl)pyridine;5-bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1,2-thiazolidine 1,1-dioxide;3-chloropropane-1-sulfonyl chloride;deuterio(fluoro)methane;N-[4-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-pyridinyl]-2-pyridinyl]acetamide;hydride;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 159411141

Frequently Asked Questions

What is the IUPAC name of acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane?
The IUPAC name of acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane (CID 158241556) is acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane.
What is the SMILES notation for acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane?
The canonical SMILES for acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane is C.C.CC(=O)Nc1cc(-c2cncc3c2ccn3S(=O)(=O)C2CC2)c(F)cn1.CC(N)=O.O=S(=O)(C1CC1)n1ccc2c(-c3cc(Cl)ncc3F)cncc21.O=S(=O)(C1CC1)n1ccc2c(Br)cncc21.OB(O)c1cc(Cl)ncc1F.
What is the InChIKey of acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane?
The InChIKey is GFPFWTJYTAQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S.C15H11ClFN3O2S.C10H9BrN2O2S.C5H4BClFNO2.C2H5NO.2CH4/c1-10(23)21-17-6-13(15(18)8-20-17)14-7-19-9-16-12(14)4-5-22(16)26(24,25)11-2-3-11;16-15-5-11(13(17)7-19-15)12-6-18-8-14-10(12)3-4-20(14)23(21,22)9-1-2-9;11-9-5-12-6-10-8(9)3-4-13(10)16(14,15)7-1-2-7;7-5-1-3(6(10)11)4(8)2-9-5;1-2(3)4;;/h4-9,11H,2-3H2,1H3,(H,20,21,23);3-9H,1-2H2;3-7H,1-2H2;1-2,10-11H;1H3,(H2,3,4);2*1H4.
What are the key properties of acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane?
acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane has a molecular weight of 1293.86 g/mol, XLogP of 8.22, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;4-bromo-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;(2-chloro-5-fluoro-4-pyridinyl)boronic acid;4-(2-chloro-5-fluoro-4-pyridinyl)-1-cyclopropylsulfonylpyrrolo[2,3-c]pyridine;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-5-fluoro-2-pyridinyl]acetamide;methane is sourced from PubChem (CID 158241556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).