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

C25H26F3N3O3 — CID 71225631

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1
InChIInChI=1S/C25H26F3N3O3/c1-3-19-8-9-20-16(12-22(32)33)14-31(23(20)29-19)21-10-7-18(25(26,27)28)11-17(21)13-30(4-2)24(34)15-5-6-15/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyLPIIIXSBOLJYEH-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.99
Rot. Bonds8

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

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225631) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225631
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1
InChIInChI=1S/C25H26F3N3O3/c1-3-19-8-9-20-16(12-22(32)33)14-31(23(20)29-19)21-10-7-18(25(26,27)28)11-17(21)13-30(4-2)24(34)15-5-6-15/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,32,33)
InChIKeyLPIIIXSBOLJYEH-UHFFFAOYSA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225631) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CC)C(=O)C3CC3)c2n1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is LPIIIXSBOLJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-3-19-8-9-20-16(12-22(32)33)14-31(23(20)29-19)21-10-7-18(25(26,27)28)11-17(21)13-30(4-2)24(34)15-5-6-15/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 473.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-ethylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).