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

C26H27FN4O2 — CID 158680249

IUPAC1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one
SMILESCC(=O)N1CCN(c2ccc(C(=O)CCc3ccc(-c4ccnc(C)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C26H27FN4O2/c1-18-15-21(9-10-28-18)23-6-3-20(16-24(23)27)4-8-26(33)25-7-5-22(17-29-25)31-13-11-30(12-14-31)19(2)32/h3,5-7,9-10,15-17H,4,8,11-14H2,1-2H3
InChIKeyIFAMKNMORSLXEN-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.08
Rot. Bonds6

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

1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one (PubChem CID 158680249) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one
PubChem CID158680249
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one
SMILESCC(=O)N1CCN(c2ccc(C(=O)CCc3ccc(-c4ccnc(C)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C26H27FN4O2/c1-18-15-21(9-10-28-18)23-6-3-20(16-24(23)27)4-8-26(33)25-7-5-22(17-29-25)31-13-11-30(12-14-31)19(2)32/h3,5-7,9-10,15-17H,4,8,11-14H2,1-2H3
InChIKeyIFAMKNMORSLXEN-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one?
The IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one (CID 158680249) is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one?
The canonical SMILES for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one is CC(=O)N1CCN(c2ccc(C(=O)CCc3ccc(-c4ccnc(C)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one?
The InChIKey is IFAMKNMORSLXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18-15-21(9-10-28-18)23-6-3-20(16-24(23)27)4-8-26(33)25-7-5-22(17-29-25)31-13-11-30(12-14-31)19(2)32/h3,5-7,9-10,15-17H,4,8,11-14H2,1-2H3.
What are the key properties of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one?
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one has a molecular weight of 446.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one is sourced from PubChem (CID 158680249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).