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

C44H52BBrF4N8O8S2 — CID 159172724

IUPAC4-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
SMILESC.C.CC1(C)OB(c2ccnc(NC(=O)C3CC3(F)F)c2)OC1(C)C.Cc1ncc(-c2ccnc(NC(=O)C3CC3(F)F)c2)c2ccn(S(C)(=O)=O)c12.Cc1ncc(Br)c2ccn(S(C)(=O)=O)c12
InChIInChI=1S/C18H16F2N4O3S.C15H19BF2N2O3.C9H9BrN2O2S.2CH4/c1-10-16-12(4-6-24(16)28(2,26)27)13(9-22-10)11-3-5-21-15(7-11)23-17(25)14-8-18(14,19)20;1-13(2)14(3,4)23-16(22-13)9-5-6-19-11(7-9)20-12(21)10-8-15(10,17)18;1-6-9-7(8(10)5-11-6)3-4-12(9)15(2,13)14;;/h3-7,9,14H,8H2,1-2H3,(H,21,23,25);5-7,10H,8H2,1-4H3,(H,19,20,21);3-5H,1-2H3;2*1H4
InChIKeyKLWWRMAWHQFSOP-UHFFFAOYSA-N
MW1051.79 g/mol
LogP7.97
Rot. Bonds8

About 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

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 (PubChem CID 159172724) has the molecular formula C44H52BBrF4N8O8S2 and a molecular weight of 1051.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159172724
Molecular FormulaC44H52BBrF4N8O8S2
Molecular Weight1051.79 g/mol
Exact Mass1050.26
IUPAC Name4-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
SMILESC.C.CC1(C)OB(c2ccnc(NC(=O)C3CC3(F)F)c2)OC1(C)C.Cc1ncc(-c2ccnc(NC(=O)C3CC3(F)F)c2)c2ccn(S(C)(=O)=O)c12.Cc1ncc(Br)c2ccn(S(C)(=O)=O)c12
InChIInChI=1S/C18H16F2N4O3S.C15H19BF2N2O3.C9H9BrN2O2S.2CH4/c1-10-16-12(4-6-24(16)28(2,26)27)13(9-22-10)11-3-5-21-15(7-11)23-17(25)14-8-18(14,19)20;1-13(2)14(3,4)23-16(22-13)9-5-6-19-11(7-9)20-12(21)10-8-15(10,17)18;1-6-9-7(8(10)5-11-6)3-4-12(9)15(2,13)14;;/h3-7,9,14H,8H2,1-2H3,(H,21,23,25);5-7,10H,8H2,1-4H3,(H,19,20,21);3-5H,1-2H3;2*1H4
InChIKeyKLWWRMAWHQFSOP-UHFFFAOYSA-N
XLogP7.97
TPSA206.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.79
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-[1-(cyclopropylmethyl)-7-methylpyrrolo[2,3-c]pyridin-4-yl]-2-pyridinyl]acetamide;N-[4-(1-cyclopropylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]acetamide;2,2-difluoro-N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]cyclopropane-1-carboxamide;methyl N-[4-(7-methyl-1-methylsulfonylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]carbamate
CID 159064951
5-bromo-2-cyclopropyl-1H-pyrrolo[2,3-b]pyridine;2-[4-(6-cyclopropyl-7H-cyclopenta[b]pyridin-3-yl)-2-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide;2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 160351242
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
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
4-bromo-1-cyclopropylsulfonyl-7-methylpyrrolo[2,3-c]pyridine;methane;methyl N-[4-(1-cyclopropylsulfonyl-7-methylpyrrolo[2,3-c]pyridin-4-yl)-2-pyridinyl]carbamate;methyl N-(4-trimethylstannyl-2-pyridinyl)carbamate
CID 159698070
6-bromo-1-(cyclopropylmethyl)imidazo[4,5-b]pyridine;bromomethylcyclopropane;6-bromo-3H-pyrrolo[3,2-b]pyridine;N-[4-[1-(cyclopropylmethyl)imidazo[4,5-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 160251797
1-(benzenesulfonyl)-6-bromopyrrolo[3,2-b]pyridine;N-[4-[1-(benzenesulfonyl)pyrrolo[3,2-b]pyridin-6-yl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 160753810
N-[4-[7-amino-1-(4-methylphenyl)sulfonylindol-3-yl]-2-pyridinyl]cyclopropanecarboxamide;N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;methane;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-7-amine
CID 163643125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC1(C)OB(c2ccnc(NC(=O)C3CC3(F)F)c2)OC1(C)C.Cc1ncc(-c2ccnc(NC(=O)C3CC3(F)F)c2)c2ccn(S(C)(=O)=O)c12.Cc1ncc(Br)c2ccn(S(C)(=O)=O)c12.
What is the InChIKey of 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?
The InChIKey is KLWWRMAWHQFSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S.C15H19BF2N2O3.C9H9BrN2O2S.2CH4/c1-10-16-12(4-6-24(16)28(2,26)27)13(9-22-10)11-3-5-21-15(7-11)23-17(25)14-8-18(14,19)20;1-13(2)14(3,4)23-16(22-13)9-5-6-19-11(7-9)20-12(21)10-8-15(10,17)18;1-6-9-7(8(10)5-11-6)3-4-12(9)15(2,13)14;;/h3-7,9,14H,8H2,1-2H3,(H,21,23,25);5-7,10H,8H2,1-4H3,(H,19,20,21);3-5H,1-2H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1051.79 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).