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

C25H26F3N3O4 — CID 118716860

IUPAC2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIInChI=1S/C25H26F3N3O4/c1-15-3-7-20-17(12-22(32)33)14-31(23(20)29-15)21-8-6-19(25(26,27)28)11-18(21)13-30(9-10-35-2)24(34)16-4-5-16/h3,6-8,11,14,16H,4-5,9-10,12-13H2,1-2H3,(H,32,33)
InChIKeyUERXAEFIKPLUCW-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.36
Rot. Bonds9

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

2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118716860) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118716860
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCOCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIInChI=1S/C25H26F3N3O4/c1-15-3-7-20-17(12-22(32)33)14-31(23(20)29-15)21-8-6-19(25(26,27)28)11-18(21)13-30(9-10-35-2)24(34)16-4-5-16/h3,6-8,11,14,16H,4-5,9-10,12-13H2,1-2H3,(H,32,33)
InChIKeyUERXAEFIKPLUCW-UHFFFAOYSA-N
XLogP4.36
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118716860) is 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is COCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is UERXAEFIKPLUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-15-3-7-20-17(12-22(32)33)14-31(23(20)29-15)21-8-6-19(25(26,27)28)11-18(21)13-30(9-10-35-2)24(34)16-4-5-16/h3,6-8,11,14,16H,4-5,9-10,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 489.49 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(2-methoxyethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118716860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).