2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid

C23H22F3N3O3 — CID 71222503

IUPAC2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-4-5-14)13-15-10-16(23(24,25)26)6-7-18(15)19-11-17(12-20(30)31)29-9-3-8-27-21(19)29/h3,6-11,14H,2,4-5,12-13H2,1H3,(H,30,31)
InChIKeySSQMGUDUAMUTDO-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.41
Rot. Bonds7

About 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid

2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid (PubChem CID 71222503) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
PubChem CID71222503
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1
InChIInChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-4-5-14)13-15-10-16(23(24,25)26)6-7-18(15)19-11-17(12-20(30)31)29-9-3-8-27-21(19)29/h3,6-11,14H,2,4-5,12-13H2,1H3,(H,30,31)
InChIKeySSQMGUDUAMUTDO-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-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-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

Related Compounds

Miroprofen
CID 68752
2-[2-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11645962
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 56597396
US9353113, Ref. Ex. 2
CID 56597529
1-[2-[[(cyclopropylcarbonyl)ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-aceticacid
CID 71222485
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71222492
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71222494
2-[7-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]acetic acid
CID 71222500
2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-1-yl]acetic acid
CID 71222501
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-fluorophenyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71222510
2-[8-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
CID 71222512
2-[1-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71222531

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid (CID 71222503) is 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1.
What is the InChIKey of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The InChIKey is SSQMGUDUAMUTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-2-28(22(32)14-4-5-14)13-15-10-16(23(24,25)26)6-7-18(15)19-11-17(12-20(30)31)29-9-3-8-27-21(19)29/h3,6-11,14H,2,4-5,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-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-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]pyrrolo[1,2-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 71222503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).