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

C26H26F3N3O3 — CID 71222679

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C3CC3)nc21)C(=O)C1CC1
InChIInChI=1S/C26H26F3N3O3/c1-2-31(25(35)16-5-6-16)13-18-11-19(26(27,28)29)7-10-22(18)32-14-17(12-23(33)34)20-8-9-21(15-3-4-15)30-24(20)32/h7-11,14-16H,2-6,12-13H2,1H3,(H,33,34)
InChIKeyCFYBGSMHMMNKNW-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.31
Rot. Bonds8

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

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71222679) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71222679
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C3CC3)nc21)C(=O)C1CC1
InChIInChI=1S/C26H26F3N3O3/c1-2-31(25(35)16-5-6-16)13-18-11-19(26(27,28)29)7-10-22(18)32-14-17(12-23(33)34)20-8-9-21(15-3-4-15)30-24(20)32/h7-11,14-16H,2-6,12-13H2,1H3,(H,33,34)
InChIKeyCFYBGSMHMMNKNW-UHFFFAOYSA-N
XLogP5.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.31
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-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71222679) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[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-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C3CC3)nc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is CFYBGSMHMMNKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-2-31(25(35)16-5-6-16)13-18-11-19(26(27,28)29)7-10-22(18)32-14-17(12-23(33)34)20-8-9-21(15-3-4-15)30-24(20)32/h7-11,14-16H,2-6,12-13H2,1H3,(H,33,34).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 485.51 g/mol, XLogP of 5.31, 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-cyclopropylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71222679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).