2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

C26H22F3N3O4S — CID 54280239

IUPAC2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1cc(C1CC1)n2Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H22F3N3O4S/c1-15-12-22(25(33)34)30-24-20(15)13-23(18-10-11-18)32(24)14-16-6-8-17(9-7-16)19-4-2-3-5-21(19)31-37(35,36)26(27,28)29/h2-9,12-13,18,31H,10-11,14H2,1H3,(H,33,34)
InChIKeyRQHNCGJDRYVUBE-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.90
Rot. Bonds7

About 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid

2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (PubChem CID 54280239) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
PubChem CID54280239
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid
SMILESCc1cc(C(=O)O)nc2c1cc(C1CC1)n2Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H22F3N3O4S/c1-15-12-22(25(33)34)30-24-20(15)13-23(18-10-11-18)32(24)14-16-6-8-17(9-7-16)19-4-2-3-5-21(19)31-37(35,36)26(27,28)29/h2-9,12-13,18,31H,10-11,14H2,1H3,(H,33,34)
InChIKeyRQHNCGJDRYVUBE-UHFFFAOYSA-N
XLogP5.90
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid (CID 54280239) is 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is Cc1cc(C(=O)O)nc2c1cc(C1CC1)n2Cc1ccc(-c2ccccc2NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
The InChIKey is RQHNCGJDRYVUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-15-12-22(25(33)34)30-24-20(15)13-23(18-10-11-18)32(24)14-16-6-8-17(9-7-16)19-4-2-3-5-21(19)31-37(35,36)26(27,28)29/h2-9,12-13,18,31H,10-11,14H2,1H3,(H,33,34).
What are the key properties of 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid?
2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid has a molecular weight of 529.54 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 54280239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).