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

C24H24F3N3O4 — CID 71222535

IUPAC2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(OC)nc21)C(=O)C1CC1
InChIInChI=1S/C24H24F3N3O4/c1-3-29(23(33)14-4-5-14)12-16-10-17(24(25,26)27)6-8-19(16)30-13-15(11-21(31)32)18-7-9-20(34-2)28-22(18)30/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,31,32)
InChIKeyONUIWIZZQXJOBA-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.44
Rot. Bonds8

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

2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71222535) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71222535
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Name2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(OC)nc21)C(=O)C1CC1
InChIInChI=1S/C24H24F3N3O4/c1-3-29(23(33)14-4-5-14)12-16-10-17(24(25,26)27)6-8-19(16)30-13-15(11-21(31)32)18-7-9-20(34-2)28-22(18)30/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,31,32)
InChIKeyONUIWIZZQXJOBA-UHFFFAOYSA-N
XLogP4.44
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.44
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(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71222535) is 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[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-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(OC)nc21)C(=O)C1CC1.
What is the InChIKey of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is ONUIWIZZQXJOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-3-29(23(33)14-4-5-14)12-16-10-17(24(25,26)27)6-8-19(16)30-13-15(11-21(31)32)18-7-9-20(34-2)28-22(18)30/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxypyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71222535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).