2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C22H22F3N3O3 — CID 71226066

IUPAC2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(C)=O
InChIInChI=1S/C22H22F3N3O3/c1-4-27(14(3)29)11-16-9-17(22(23,24)25)6-8-19(16)28-12-15(10-20(30)31)18-7-5-13(2)26-21(18)28/h5-9,12H,4,10-11H2,1-3H3,(H,30,31)
InChIKeyBJKSBAOLZRDEBA-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.35
Rot. Bonds6

About 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71226066) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71226066
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(C)=O
InChIInChI=1S/C22H22F3N3O3/c1-4-27(14(3)29)11-16-9-17(22(23,24)25)6-8-19(16)28-12-15(10-20(30)31)18-7-5-13(2)26-21(18)28/h5-9,12H,4,10-11H2,1-3H3,(H,30,31)
InChIKeyBJKSBAOLZRDEBA-UHFFFAOYSA-N
XLogP4.35
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71226066) is 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(C)=O.
What is the InChIKey of 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is BJKSBAOLZRDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-4-27(14(3)29)11-16-9-17(22(23,24)25)6-8-19(16)28-12-15(10-20(30)31)18-7-5-13(2)26-21(18)28/h5-9,12H,4,10-11H2,1-3H3,(H,30,31).
What are the key properties of 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 433.43 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[acetyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71226066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).