ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane

C27H34FN3O3S — CID 158389682

IUPACethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane
SMILESC.C.CC.Cc1ccc(NS(C)(=O)=O)c(F)c1C(=O)c1c[nH]c2ncc(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H20FN3O3S.C2H6.2CH4/c1-13-9-10-18(27-31(3,29)30)21(24)19(13)22(28)17-12-26-23-20(17)14(2)16(11-25-23)15-7-5-4-6-8-15;1-2;;/h4-12,27H,1-3H3,(H,25,26);1-2H3;2*1H4
InChIKeyGWULDQLLQCBSOQ-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.89
Rot. Bonds5

About ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane

ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane (PubChem CID 158389682) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane.

Molecular Properties

Compound Nameethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane
PubChem CID158389682
Molecular FormulaC27H34FN3O3S
Molecular Weight499.65 g/mol
Exact Mass499.23
IUPAC Nameethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane
SMILESC.C.CC.Cc1ccc(NS(C)(=O)=O)c(F)c1C(=O)c1c[nH]c2ncc(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H20FN3O3S.C2H6.2CH4/c1-13-9-10-18(27-31(3,29)30)21(24)19(13)22(28)17-12-26-23-20(17)14(2)16(11-25-23)15-7-5-4-6-8-15;1-2;;/h4-12,27H,1-3H3,(H,25,26);1-2H3;2*1H4
InChIKeyGWULDQLLQCBSOQ-UHFFFAOYSA-N
XLogP6.89
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane?
The IUPAC name of ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane (CID 158389682) is ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane.
What is the SMILES notation for ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane?
The canonical SMILES for ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane is C.C.CC.Cc1ccc(NS(C)(=O)=O)c(F)c1C(=O)c1c[nH]c2ncc(-c3ccccc3)c(C)c12.
What is the InChIKey of ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane?
The InChIKey is GWULDQLLQCBSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S.C2H6.2CH4/c1-13-9-10-18(27-31(3,29)30)21(24)19(13)22(28)17-12-26-23-20(17)14(2)16(11-25-23)15-7-5-4-6-8-15;1-2;;/h4-12,27H,1-3H3,(H,25,26);1-2H3;2*1H4.
What are the key properties of ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane?
ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane has a molecular weight of 499.65 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-fluoro-4-methyl-3-(4-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]methanesulfonamide;methane is sourced from PubChem (CID 158389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).