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

C26H26F2N4O2 — CID 58447727

IUPAC1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C(F)F)c4)cc3)nc2)CC1
InChIInChI=1S/C26H26F2N4O2/c1-18(33)31-10-12-32(13-11-31)23-7-6-22(30-17-23)16-24(34)14-19-2-4-20(5-3-19)21-8-9-29-25(15-21)26(27)28/h2-9,15,17,26H,10-14,16H2,1H3
InChIKeySVYFTKPCQIZBLE-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.10
Rot. Bonds7

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

1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one (PubChem CID 58447727) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one
PubChem CID58447727
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C(F)F)c4)cc3)nc2)CC1
InChIInChI=1S/C26H26F2N4O2/c1-18(33)31-10-12-32(13-11-31)23-7-6-22(30-17-23)16-24(34)14-19-2-4-20(5-3-19)21-8-9-29-25(15-21)26(27)28/h2-9,15,17,26H,10-14,16H2,1H3
InChIKeySVYFTKPCQIZBLE-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.10
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-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one?
The IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one (CID 58447727) is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one.
What is the SMILES notation for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one?
The canonical SMILES for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one is CC(=O)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C(F)F)c4)cc3)nc2)CC1.
What is the InChIKey of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one?
The InChIKey is SVYFTKPCQIZBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-18(33)31-10-12-32(13-11-31)23-7-6-22(30-17-23)16-24(34)14-19-2-4-20(5-3-19)21-8-9-29-25(15-21)26(27)28/h2-9,15,17,26H,10-14,16H2,1H3.
What are the key properties of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one?
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one has a molecular weight of 464.52 g/mol, XLogP of 4.10, 7 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-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one is sourced from PubChem (CID 58447727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).