2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

C19H17F3N2O4S — CID 135283241

IUPAC2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESCC(Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F)(C(=O)O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H17F3N2O4S/c1-18(17(25)26,15-10-24-16-13(15)4-3-7-23-16)9-11-5-6-12(29(2,27)28)8-14(11)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyZVWRXZYOSCUGNX-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.57
Rot. Bonds5

About 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (PubChem CID 135283241) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
PubChem CID135283241
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESCC(Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F)(C(=O)O)c1c[nH]c2ncccc12
InChIInChI=1S/C19H17F3N2O4S/c1-18(17(25)26,15-10-24-16-13(15)4-3-7-23-16)9-11-5-6-12(29(2,27)28)8-14(11)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyZVWRXZYOSCUGNX-UHFFFAOYSA-N
XLogP3.57
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 11586410
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 23582412
2-[1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 142613626
2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 23627404
3-[[6-[2-(2-chloro-4-methylsulfonylphenyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442205
2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 139409294
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
3-[(2-tert-butyl-4-methylsulfonylphenoxy)methyl]pyrazolo[3,4-b]pyridine-1-carboxylic acid
CID 155227790
4-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
CID 138658679
(2S)-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)pentanoic acid
CID 61169045
3-methoxy-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]propanoic acid
CID 120531915

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (CID 135283241) is 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is CC(Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F)(C(=O)O)c1c[nH]c2ncccc12.
What is the InChIKey of 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The InChIKey is ZVWRXZYOSCUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-18(17(25)26,15-10-24-16-13(15)4-3-7-23-16)9-11-5-6-12(29(2,27)28)8-14(11)19(20,21)22/h3-8,10H,9H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid has a molecular weight of 426.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is sourced from PubChem (CID 135283241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).