5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

C26H26F3N3O4S — CID 90647140

IUPAC5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCOc1ccc(-c2cc3c(cn2)N(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC3(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O4S/c1-25(2)15-32(24(33)31-13-16-5-8-18(9-6-16)37(4,34)35)23-14-30-22(12-21(23)25)19-10-7-17(36-3)11-20(19)26(27,28)29/h5-12,14H,13,15H2,1-4H3,(H,31,33)
InChIKeyZJJDWKVNJQKFRB-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.19
Rot. Bonds5

About 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide

5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (PubChem CID 90647140) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
PubChem CID90647140
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
SMILESCOc1ccc(-c2cc3c(cn2)N(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC3(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O4S/c1-25(2)15-32(24(33)31-13-16-5-8-18(9-6-16)37(4,34)35)23-14-30-22(12-21(23)25)19-10-7-17(36-3)11-20(19)26(27,28)29/h5-12,14H,13,15H2,1-4H3,(H,31,33)
InChIKeyZJJDWKVNJQKFRB-UHFFFAOYSA-N
XLogP5.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylsulfonylphenyl)methyl]-5-[[6-(trifluoromethyl)-3-pyridinyl]oxy]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646549
5-(4-hydroxy-2-methylphenyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
CID 136607512
1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-indole-5-sulfonamide
CID 53105815
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[(4-methylsulfonylphenyl)methyl]imidazole-1-carboxamide
CID 167474264
5-[5-fluoro-2-(trifluoromethyl)phenyl]-N-[[4-(methylsulfamoyl)phenyl]methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545347
methyl 6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
CID 167450835
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 68725061
N-[(4-methylsulfonylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 141094510
3-(4-methoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 110784513
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
N-[(4-ethylsulfonylphenyl)methyl]-5-[5-(trifluoromethyl)pyrimidin-2-yl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646181

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The IUPAC name of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide (CID 90647140) is 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide.
What is the SMILES notation for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The canonical SMILES for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is COc1ccc(-c2cc3c(cn2)N(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC3(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
The InChIKey is ZJJDWKVNJQKFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-25(2)15-32(24(33)31-13-16-5-8-18(9-6-16)37(4,34)35)23-14-30-22(12-21(23)25)19-10-7-17(36-3)11-20(19)26(27,28)29/h5-12,14H,13,15H2,1-4H3,(H,31,33).
What are the key properties of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide?
5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide is sourced from PubChem (CID 90647140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).