[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone

C21H25FN4O2 — CID 67740214

IUPAC[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
SMILESC=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1
InChIInChI=1S/C21H25FN4O2/c1-14(22)17-6-7-18(25-19(17)20(27)15-5-4-8-23-12-15)26-10-9-24-16(13-26)11-21(2,3)28/h4-8,12,16,24,28H,1,9-11,13H2,2-3H3
InChIKeyVTIUAMUABSOZDH-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.59
Rot. Bonds6

About [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone

[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67740214) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67740214
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
SMILESC=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1
InChIInChI=1S/C21H25FN4O2/c1-14(22)17-6-7-18(25-19(17)20(27)15-5-4-8-23-12-15)26-10-9-24-16(13-26)11-21(2,3)28/h4-8,12,16,24,28H,1,9-11,13H2,2-3H3
InChIKeyVTIUAMUABSOZDH-UHFFFAOYSA-N
XLogP2.59
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone (CID 67740214) is [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone is C=C(F)c1ccc(N2CCNC(CC(C)(C)O)C2)nc1C(=O)c1cccnc1.
What is the InChIKey of [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is VTIUAMUABSOZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-14(22)17-6-7-18(25-19(17)20(27)15-5-4-8-23-12-15)26-10-9-24-16(13-26)11-21(2,3)28/h4-8,12,16,24,28H,1,9-11,13H2,2-3H3.
What are the key properties of [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone?
[3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 384.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-fluoroethenyl)-6-[3-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67740214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).