2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C19H27FN6O2 — CID 72793651

IUPAC2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCCC1C(=O)N1CCC(F)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H27FN6O2/c20-15-4-8-26(13-15)18(28)16-3-1-7-25(16)14-17(27)23-9-11-24(12-10-23)19-21-5-2-6-22-19/h2,5-6,15-16H,1,3-4,7-14H2
InChIKeyICDKPISETHQQSE-UHFFFAOYSA-N
MW390.46 g/mol
LogP0.16
Rot. Bonds4

About 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 72793651) has the molecular formula C19H27FN6O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID72793651
Molecular FormulaC19H27FN6O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC Name2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCCC1C(=O)N1CCC(F)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H27FN6O2/c20-15-4-8-26(13-15)18(28)16-3-1-7-25(16)14-17(27)23-9-11-24(12-10-23)19-21-5-2-6-22-19/h2,5-6,15-16H,1,3-4,7-14H2
InChIKeyICDKPISETHQQSE-UHFFFAOYSA-N
XLogP0.16
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 72793651) is 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCCC1C(=O)N1CCC(F)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ICDKPISETHQQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O2/c20-15-4-8-26(13-15)18(28)16-3-1-7-25(16)14-17(27)23-9-11-24(12-10-23)19-21-5-2-6-22-19/h2,5-6,15-16H,1,3-4,7-14H2.
What are the key properties of 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 390.46 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 72793651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).