1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

C26H17FN2O2 — CID 5046685

IUPAC1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C26H17FN2O2/c1-16(30)22-13-25(26(31)18-8-10-21(27)11-9-18)29-15-28-23(14-24(22)29)20-7-6-17-4-2-3-5-19(17)12-20/h2-15H,1H3
InChIKeyQYUQWQNFWIVLEE-UHFFFAOYSA-N
MW408.43 g/mol
LogP5.73
Rot. Bonds4

About 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone (PubChem CID 5046685) has the molecular formula C26H17FN2O2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
PubChem CID5046685
Molecular FormulaC26H17FN2O2
Molecular Weight408.43 g/mol
Exact Mass408.13
IUPAC Name1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12
InChIInChI=1S/C26H17FN2O2/c1-16(30)22-13-25(26(31)18-8-10-21(27)11-9-18)29-15-28-23(14-24(22)29)20-7-6-17-4-2-3-5-19(17)12-20/h2-15H,1H3
InChIKeyQYUQWQNFWIVLEE-UHFFFAOYSA-N
XLogP5.73
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone (CID 5046685) is 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone is CC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12.
What is the InChIKey of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
The InChIKey is QYUQWQNFWIVLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O2/c1-16(30)22-13-25(26(31)18-8-10-21(27)11-9-18)29-15-28-23(14-24(22)29)20-7-6-17-4-2-3-5-19(17)12-20/h2-15H,1H3.
What are the key properties of 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone?
1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone has a molecular weight of 408.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluorobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 5046685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).