2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

C18H16F3N3O4S — CID 139409294

IUPAC2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ncc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O4S/c1-10-13(7-16(25)26)12-4-3-5-22-17(12)24(10)9-15-14(18(19,20)21)6-11(8-23-15)29(2,27)28/h3-6,8H,7,9H2,1-2H3,(H,25,26)
InChIKeyGDQVJLPOJQDLEP-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.84
Rot. Bonds5

About 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 139409294) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID139409294
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ncc(S(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C18H16F3N3O4S/c1-10-13(7-16(25)26)12-4-3-5-22-17(12)24(10)9-15-14(18(19,20)21)6-11(8-23-15)29(2,27)28/h3-6,8H,7,9H2,1-2H3,(H,25,26)
InChIKeyGDQVJLPOJQDLEP-UHFFFAOYSA-N
XLogP2.84
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 139409294) is 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ncc(S(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is GDQVJLPOJQDLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c1-10-13(7-16(25)26)12-4-3-5-22-17(12)24(10)9-15-14(18(19,20)21)6-11(8-23-15)29(2,27)28/h3-6,8H,7,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 427.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[[5-methylsulfonyl-3-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 139409294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).