1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one

C24H24FN5O2 — CID 58447807

IUPAC1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(F)c4)nc3)nc2)CC1
InChIInChI=1S/C24H24FN5O2/c1-17(31)29-8-10-30(11-9-29)21-4-3-20(27-16-21)14-22(32)12-18-2-5-23(28-15-18)19-6-7-26-24(25)13-19/h2-7,13,15-16H,8-12,14H2,1H3
InChIKeyRWKYPNQNQUTGQI-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.70
Rot. Bonds6

About 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one

1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one (PubChem CID 58447807) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one
PubChem CID58447807
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(F)c4)nc3)nc2)CC1
InChIInChI=1S/C24H24FN5O2/c1-17(31)29-8-10-30(11-9-29)21-4-3-20(27-16-21)14-22(32)12-18-2-5-23(28-15-18)19-6-7-26-24(25)13-19/h2-7,13,15-16H,8-12,14H2,1H3
InChIKeyRWKYPNQNQUTGQI-UHFFFAOYSA-N
XLogP2.70
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one (CID 58447807) is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one is CC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(F)c4)nc3)nc2)CC1.
What is the InChIKey of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one?
The InChIKey is RWKYPNQNQUTGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-17(31)29-8-10-30(11-9-29)21-4-3-20(27-16-21)14-22(32)12-18-2-5-23(28-15-18)19-6-7-26-24(25)13-19/h2-7,13,15-16H,8-12,14H2,1H3.
What are the key properties of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one?
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one has a molecular weight of 433.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[6-(2-fluoro-4-pyridinyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 58447807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).