1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C29H22F4N4O3S — CID 72725028

IUPAC1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1
InChIInChI=1S/C29H22F4N4O3S/c1-2-41(39,40)22-9-6-17(7-10-22)19-13-23-24(16-35-27(23)34-15-19)18-4-3-5-21(12-18)36-28(38)37-26-14-20(29(31,32)33)8-11-25(26)30/h3-16H,2H2,1H3,(H,34,35)(H2,36,37,38)
InChIKeyGWTAOAWWDHYJKW-UHFFFAOYSA-N
MW582.58 g/mol
LogP7.49
Rot. Bonds6

About 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 72725028) has the molecular formula C29H22F4N4O3S and a molecular weight of 582.58 g/mol. Its IUPAC name is 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID72725028
Molecular FormulaC29H22F4N4O3S
Molecular Weight582.58 g/mol
Exact Mass582.13
IUPAC Name1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1
InChIInChI=1S/C29H22F4N4O3S/c1-2-41(39,40)22-9-6-17(7-10-22)19-13-23-24(16-35-27(23)34-15-19)18-4-3-5-21(12-18)36-28(38)37-26-14-20(29(31,32)33)8-11-25(26)30/h3-16H,2H2,1H3,(H,34,35)(H2,36,37,38)
InChIKeyGWTAOAWWDHYJKW-UHFFFAOYSA-N
XLogP7.49
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 72725028) is 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CCS(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1.
What is the InChIKey of 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GWTAOAWWDHYJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F4N4O3S/c1-2-41(39,40)22-9-6-17(7-10-22)19-13-23-24(16-35-27(23)34-15-19)18-4-3-5-21(12-18)36-28(38)37-26-14-20(29(31,32)33)8-11-25(26)30/h3-16H,2H2,1H3,(H,34,35)(H2,36,37,38).
What are the key properties of 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 582.58 g/mol, XLogP of 7.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-ethylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 72725028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).