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

C25H26F3N3O3 — CID 71225716

IUPAC2-[1-[2-[[cyclobutanecarbonyl(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(=O)C1CCC1
InChIInChI=1S/C25H26F3N3O3/c1-3-30(24(34)16-5-4-6-16)13-18-11-19(25(26,27)28)8-10-21(18)31-14-17(12-22(32)33)20-9-7-15(2)29-23(20)31/h7-11,14,16H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyYGOHIZRIEJMYPG-UHFFFAOYSA-N
MW473.50 g/mol
LogP5.13
Rot. Bonds7

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

2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225716) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225716
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name2-[1-[2-[[cyclobutanecarbonyl(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(=O)C1CCC1
InChIInChI=1S/C25H26F3N3O3/c1-3-30(24(34)16-5-4-6-16)13-18-11-19(25(26,27)28)8-10-21(18)31-14-17(12-22(32)33)20-9-7-15(2)29-23(20)31/h7-11,14,16H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyYGOHIZRIEJMYPG-UHFFFAOYSA-N
XLogP5.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225716) is 2-[1-[2-[[cyclobutanecarbonyl(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-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclobutanecarbonyl(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(=O)C1CCC1.
What is the InChIKey of 2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is YGOHIZRIEJMYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-3-30(24(34)16-5-4-6-16)13-18-11-19(25(26,27)28)8-10-21(18)31-14-17(12-22(32)33)20-9-7-15(2)29-23(20)31/h7-11,14,16H,3-6,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 473.50 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).