N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide

C25H23FN6O2 — CID 58447806

IUPACN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(F)c4)c(C#N)c3)nc2)CC1
InChIInChI=1S/C25H23FN6O2/c1-17(33)31-8-10-32(11-9-31)21-3-5-24(29-16-21)30-25(34)13-18-2-4-22(20(12-18)15-27)19-6-7-28-23(26)14-19/h2-7,12,14,16H,8-11,13H2,1H3,(H,29,30,34)
InChIKeyWPHJGTLJMQPOOC-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.00
Rot. Bonds5

About N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide

N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide (PubChem CID 58447806) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
PubChem CID58447806
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC NameN-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(F)c4)c(C#N)c3)nc2)CC1
InChIInChI=1S/C25H23FN6O2/c1-17(33)31-8-10-32(11-9-31)21-3-5-24(29-16-21)30-25(34)13-18-2-4-22(20(12-18)15-27)19-6-7-28-23(26)14-19/h2-7,12,14,16H,8-11,13H2,1H3,(H,29,30,34)
InChIKeyWPHJGTLJMQPOOC-UHFFFAOYSA-N
XLogP3.00
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
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 N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The IUPAC name of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide (CID 58447806) is N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide.
What is the SMILES notation for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The canonical SMILES for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide is CC(=O)N1CCN(c2ccc(NC(=O)Cc3ccc(-c4ccnc(F)c4)c(C#N)c3)nc2)CC1.
What is the InChIKey of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
The InChIKey is WPHJGTLJMQPOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-17(33)31-8-10-32(11-9-31)21-3-5-24(29-16-21)30-25(34)13-18-2-4-22(20(12-18)15-27)19-6-7-28-23(26)14-19/h2-7,12,14,16H,8-11,13H2,1H3,(H,29,30,34).
What are the key properties of N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide?
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide has a molecular weight of 458.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]acetamide is sourced from PubChem (CID 58447806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).