6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide

C25H24F2N4O3S — CID 135331058

IUPAC6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCCc1c(F)n(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIInChI=1S/C25H24F2N4O3S/c1-5-17-19-12-15(18-10-11-20(28)21(22(18)26)25(32)30(3)4)13-29-24(19)31(23(17)27)35(33,34)16-8-6-14(2)7-9-16/h6-13H,5,28H2,1-4H3
InChIKeyBYUSFUPVVXZFGZ-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.37
Rot. Bonds5

About 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide

6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 135331058) has the molecular formula C25H24F2N4O3S and a molecular weight of 498.56 g/mol. Its IUPAC name is 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID135331058
Molecular FormulaC25H24F2N4O3S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCCc1c(F)n(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIInChI=1S/C25H24F2N4O3S/c1-5-17-19-12-15(18-10-11-20(28)21(22(18)26)25(32)30(3)4)13-29-24(19)31(23(17)27)35(33,34)16-8-6-14(2)7-9-16/h6-13H,5,28H2,1-4H3
InChIKeyBYUSFUPVVXZFGZ-UHFFFAOYSA-N
XLogP4.37
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide (CID 135331058) is 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide is CCc1c(F)n(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12.
What is the InChIKey of 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is BYUSFUPVVXZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S/c1-5-17-19-12-15(18-10-11-20(28)21(22(18)26)25(32)30(3)4)13-29-24(19)31(23(17)27)35(33,34)16-8-6-14(2)7-9-16/h6-13H,5,28H2,1-4H3.
What are the key properties of 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide?
6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 498.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3-ethyl-2-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 135331058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).