1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

C22H11F5N2O2 — CID 51056470

IUPAC1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n2cnc(-c3ccccc3)cc12
InChIInChI=1S/C22H11F5N2O2/c1-10(30)12-7-15(22(31)16-17(23)19(25)21(27)20(26)18(16)24)29-9-28-13(8-14(12)29)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeySHMYIAXLGCFWSN-UHFFFAOYSA-N
MW430.33 g/mol
LogP5.13
Rot. Bonds4

About 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone (PubChem CID 51056470) has the molecular formula C22H11F5N2O2 and a molecular weight of 430.33 g/mol. Its IUPAC name is 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
PubChem CID51056470
Molecular FormulaC22H11F5N2O2
Molecular Weight430.33 g/mol
Exact Mass430.07
IUPAC Name1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n2cnc(-c3ccccc3)cc12
InChIInChI=1S/C22H11F5N2O2/c1-10(30)12-7-15(22(31)16-17(23)19(25)21(27)20(26)18(16)24)29-9-28-13(8-14(12)29)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeySHMYIAXLGCFWSN-UHFFFAOYSA-N
XLogP5.13
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone 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 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone (CID 51056470) is 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone is CC(=O)c1cc(C(=O)c2c(F)c(F)c(F)c(F)c2F)n2cnc(-c3ccccc3)cc12.
What is the InChIKey of 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The InChIKey is SHMYIAXLGCFWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F5N2O2/c1-10(30)12-7-15(22(31)16-17(23)19(25)21(27)20(26)18(16)24)29-9-28-13(8-14(12)29)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone has a molecular weight of 430.33 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 51056470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).