2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid

C23H22F3N3O3 — CID 71222500

IUPAC2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccncn12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)12-16-9-17(23(24,25)26)5-6-18(16)20-10-15(11-21(30)31)19-7-8-27-13-29(19)20/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,31)
InChIKeyZJMZQFSJLKKBBB-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.41
Rot. Bonds7

About 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid

2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid (PubChem CID 71222500) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid
PubChem CID71222500
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccncn12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)12-16-9-17(23(24,25)26)5-6-18(16)20-10-15(11-21(30)31)19-7-8-27-13-29(19)20/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,31)
InChIKeyZJMZQFSJLKKBBB-UHFFFAOYSA-N
XLogP4.41
TPSA74.91 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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-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-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid (CID 71222500) is 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccncn12)C(=O)C1CC1.
What is the InChIKey of 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid?
The InChIKey is ZJMZQFSJLKKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-3-4-14)12-16-9-17(23(24,25)26)5-6-18(16)20-10-15(11-21(30)31)19-7-8-27-13-29(19)20/h5-10,13-14H,2-4,11-12H2,1H3,(H,30,31).
What are the key properties of 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid?
2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 71222500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).