1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C23H20F3N5O3S — CID 146642044

IUPAC1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)S(=O)(=O)c1cccc(-c2ccc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c[nH]c3n2)c1
InChIInChI=1S/C23H20F3N5O3S/c1-31(2)35(33,34)17-5-3-4-14(12-17)19-11-10-18-20(13-27-21(18)29-19)30-22(32)28-16-8-6-15(7-9-16)23(24,25)26/h3-13H,1-2H3,(H,27,29)(H2,28,30,32)
InChIKeyACQMKQJSJYXQNY-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.14
Rot. Bonds5

About 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 146642044) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID146642044
Molecular FormulaC23H20F3N5O3S
Molecular Weight503.51 g/mol
Exact Mass503.12
IUPAC Name1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)S(=O)(=O)c1cccc(-c2ccc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c[nH]c3n2)c1
InChIInChI=1S/C23H20F3N5O3S/c1-31(2)35(33,34)17-5-3-4-14(12-17)19-11-10-18-20(13-27-21(18)29-19)30-22(32)28-16-8-6-15(7-9-16)23(24,25)26/h3-13H,1-2H3,(H,27,29)(H2,28,30,32)
InChIKeyACQMKQJSJYXQNY-UHFFFAOYSA-N
XLogP5.14
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 153389341
1-[5-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146642784
N,N-dimethyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894596
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)urea
CID 122150681
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
1-[4-[4-[1-(dimethylamino)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 146641873
N-methyl-4-(trifluoromethyl)aniline;N-(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)formamide
CID 153389334
1-[5-(1-propan-2-ylazet-1-ium-2-yl)-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720600
1-pyren-1-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 101497992
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
1,3-bis[7-(dimethylsulfamoyl)naphthalen-2-yl]urea
CID 58665205
N,N-dimethylazulene-5-sulfonamide
CID 67469153

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 146642044) is 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CN(C)S(=O)(=O)c1cccc(-c2ccc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c[nH]c3n2)c1.
What is the InChIKey of 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ACQMKQJSJYXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c1-31(2)35(33,34)17-5-3-4-14(12-17)19-11-10-18-20(13-27-21(18)29-19)30-22(32)28-16-8-6-15(7-9-16)23(24,25)26/h3-13H,1-2H3,(H,27,29)(H2,28,30,32).
What are the key properties of 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 503.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146642044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).