2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone

C28H24F2N4O — CID 71580777

IUPAC2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(-c2cncnc2)cc1)N1CCCC1c1ccccc1F
InChIInChI=1S/C28H24F2N4O/c29-23-7-2-1-6-22(23)26-10-5-15-34(26)28(35)27(33-25-9-4-3-8-24(25)30)20-13-11-19(12-14-20)21-16-31-18-32-17-21/h1-4,6-9,11-14,16-18,26-27,33H,5,10,15H2
InChIKeyUBTNGNPZFOXKPY-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.94
Rot. Bonds6

About 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone

2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone (PubChem CID 71580777) has the molecular formula C28H24F2N4O and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone
PubChem CID71580777
Molecular FormulaC28H24F2N4O
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone
SMILESO=C(C(Nc1ccccc1F)c1ccc(-c2cncnc2)cc1)N1CCCC1c1ccccc1F
InChIInChI=1S/C28H24F2N4O/c29-23-7-2-1-6-22(23)26-10-5-15-34(26)28(35)27(33-25-9-4-3-8-24(25)30)20-13-11-19(12-14-20)21-16-31-18-32-17-21/h1-4,6-9,11-14,16-18,26-27,33H,5,10,15H2
InChIKeyUBTNGNPZFOXKPY-UHFFFAOYSA-N
XLogP5.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone?
The IUPAC name of 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone (CID 71580777) is 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone.
What is the SMILES notation for 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone?
The canonical SMILES for 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone is O=C(C(Nc1ccccc1F)c1ccc(-c2cncnc2)cc1)N1CCCC1c1ccccc1F.
What is the InChIKey of 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone?
The InChIKey is UBTNGNPZFOXKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O/c29-23-7-2-1-6-22(23)26-10-5-15-34(26)28(35)27(33-25-9-4-3-8-24(25)30)20-13-11-19(12-14-20)21-16-31-18-32-17-21/h1-4,6-9,11-14,16-18,26-27,33H,5,10,15H2.
What are the key properties of 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone?
2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone has a molecular weight of 470.52 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-5-ylphenyl)ethanone is sourced from PubChem (CID 71580777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).