2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid

C25H22F3N3O3 — CID 71225530

IUPAC2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCc1ccn2c(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIInChI=1S/C25H22F3N3O3/c1-13-7-8-31-18(12-22(32)33)11-21(24(31)29-13)19-6-5-17(25(26,27)28)9-16(19)10-20-14(2)30-34-23(20)15-3-4-15/h5-9,11,15H,3-4,10,12H2,1-2H3,(H,32,33)
InChIKeyTXQBIBGEWZIHCA-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.72
Rot. Bonds6

About 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid

2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid (PubChem CID 71225530) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
PubChem CID71225530
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCc1ccn2c(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1
InChIInChI=1S/C25H22F3N3O3/c1-13-7-8-31-18(12-22(32)33)11-21(24(31)29-13)19-6-5-17(25(26,27)28)9-16(19)10-20-14(2)30-34-23(20)15-3-4-15/h5-9,11,15H,3-4,10,12H2,1-2H3,(H,32,33)
InChIKeyTXQBIBGEWZIHCA-UHFFFAOYSA-N
XLogP5.72
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid (CID 71225530) is 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid is Cc1ccn2c(CC(=O)O)cc(-c3ccc(C(F)(F)F)cc3Cc3c(C)noc3C3CC3)c2n1.
What is the InChIKey of 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
The InChIKey is TXQBIBGEWZIHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-13-7-8-31-18(12-22(32)33)11-21(24(31)29-13)19-6-5-17(25(26,27)28)9-16(19)10-20-14(2)30-34-23(20)15-3-4-15/h5-9,11,15H,3-4,10,12H2,1-2H3,(H,32,33).
What are the key properties of 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid?
2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid has a molecular weight of 469.46 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-2-methylpyrrolo[1,2-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 71225530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).