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

C19H17F3N2O4S — CID 11575484

IUPAC2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4S/c1-11-14(9-17(25)26)13-4-3-7-23-18(13)24(11)10-12-5-6-16(29(2,27)28)15(8-12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKeyPRAHYBHEVROCIX-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.44
Rot. Bonds5

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

2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11575484) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11575484
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4S/c1-11-14(9-17(25)26)13-4-3-7-23-18(13)24(11)10-12-5-6-16(29(2,27)28)15(8-12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
InChIKeyPRAHYBHEVROCIX-UHFFFAOYSA-N
XLogP3.44
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11575484) is 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is PRAHYBHEVROCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-11-14(9-17(25)26)13-4-3-7-23-18(13)24(11)10-12-5-6-16(29(2,27)28)15(8-12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 426.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11575484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).