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

C24H24F3N3O3 — CID 71222512

IUPAC2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc(C)nc12)C(=O)C1CC1
InChIInChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-4-5-15)13-16-10-17(24(25,26)27)6-7-19(16)20-11-18(12-21(31)32)30-9-8-14(2)28-22(20)30/h6-11,15H,3-5,12-13H2,1-2H3,(H,31,32)
InChIKeyXRKFKTYUYAYRCD-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.71
Rot. Bonds7

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

2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid (PubChem CID 71222512) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
PubChem CID71222512
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc(C)nc12)C(=O)C1CC1
InChIInChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-4-5-15)13-16-10-17(24(25,26)27)6-7-19(16)20-11-18(12-21(31)32)30-9-8-14(2)28-22(20)30/h6-11,15H,3-5,12-13H2,1-2H3,(H,31,32)
InChIKeyXRKFKTYUYAYRCD-UHFFFAOYSA-N
XLogP4.71
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid (CID 71222512) is 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc(C)nc12)C(=O)C1CC1.
What is the InChIKey of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The InChIKey is XRKFKTYUYAYRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-3-29(23(33)15-4-5-15)13-16-10-17(24(25,26)27)6-7-19(16)20-11-18(12-21(31)32)30-9-8-14(2)28-22(20)30/h6-11,15H,3-5,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
2-[8-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid has a molecular weight of 459.47 g/mol, XLogP of 4.71, 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]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 71222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).