3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine

C20H13F5N4O2S — CID 67988119

IUPAC3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1
InChIInChI=1S/C20H13F5N4O2S/c1-10-2-4-12(5-3-10)32(30,31)29-9-14(13-6-11(21)8-27-19(13)29)17-15(20(23,24)25)7-16(22)18(26)28-17/h2-9H,1H3,(H2,26,28)
InChIKeyZMLGNZDPPSFXDZ-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.52
Rot. Bonds3

About 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine

3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 67988119) has the molecular formula C20H13F5N4O2S and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID67988119
Molecular FormulaC20H13F5N4O2S
Molecular Weight468.41 g/mol
Exact Mass468.07
IUPAC Name3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1
InChIInChI=1S/C20H13F5N4O2S/c1-10-2-4-12(5-3-10)32(30,31)29-9-14(13-6-11(21)8-27-19(13)29)17-15(20(23,24)25)7-16(22)18(26)28-17/h2-9H,1H3,(H2,26,28)
InChIKeyZMLGNZDPPSFXDZ-UHFFFAOYSA-N
XLogP4.52
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine (CID 67988119) is 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N)c(F)cc3C(F)(F)F)c3cc(F)cnc32)cc1.
What is the InChIKey of 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZMLGNZDPPSFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O2S/c1-10-2-4-12(5-3-10)32(30,31)29-9-14(13-6-11(21)8-27-19(13)29)17-15(20(23,24)25)7-16(22)18(26)28-17/h2-9H,1H3,(H2,26,28).
What are the key properties of 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine?
3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 468.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 67988119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).