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

C23H22F3N3O3 — CID 71222517

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)11-15-9-16(23(24,25)26)5-6-17(15)19-12-29(13-21(30)31)20-7-8-27-10-18(19)20/h5-10,12,14H,2-4,11,13H2,1H3,(H,30,31)
InChIKeyVSDUXEZKQSDGKB-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.57
Rot. Bonds7

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

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid (PubChem CID 71222517) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid
PubChem CID71222517
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)11-15-9-16(23(24,25)26)5-6-17(15)19-12-29(13-21(30)31)20-7-8-27-10-18(19)20/h5-10,12,14H,2-4,11,13H2,1H3,(H,30,31)
InChIKeyVSDUXEZKQSDGKB-UHFFFAOYSA-N
XLogP4.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid (CID 71222517) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccncc12)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
The InChIKey is VSDUXEZKQSDGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)11-15-9-16(23(24,25)26)5-6-17(15)19-12-29(13-21(30)31)20-7-8-27-10-18(19)20/h5-10,12,14H,2-4,11,13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridin-1-yl]acetic acid is sourced from PubChem (CID 71222517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).