4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione

C20H26F3N5O2 — CID 165010805

IUPAC4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)n2)C(=O)C1
InChIInChI=1S/C20H26F3N5O2/c21-19-15(3-4-18(26-19)25-14-2-1-13(29)11-16(14)30)27-7-9-28(10-8-27)17-5-6-24-12-20(17,22)23/h3-4,14,17,24H,1-2,5-12H2,(H,25,26)
InChIKeyMALGOEPJGNJRKM-UHFFFAOYSA-N
MW425.46 g/mol
LogP1.44
Rot. Bonds4

About 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione

4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione (PubChem CID 165010805) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione
PubChem CID165010805
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)n2)C(=O)C1
InChIInChI=1S/C20H26F3N5O2/c21-19-15(3-4-18(26-19)25-14-2-1-13(29)11-16(14)30)27-7-9-28(10-8-27)17-5-6-24-12-20(17,22)23/h3-4,14,17,24H,1-2,5-12H2,(H,25,26)
InChIKeyMALGOEPJGNJRKM-UHFFFAOYSA-N
XLogP1.44
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione?
The IUPAC name of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione (CID 165010805) is 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione?
The canonical SMILES for 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione is O=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)n2)C(=O)C1.
What is the InChIKey of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione?
The InChIKey is MALGOEPJGNJRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c21-19-15(3-4-18(26-19)25-14-2-1-13(29)11-16(14)30)27-7-9-28(10-8-27)17-5-6-24-12-20(17,22)23/h3-4,14,17,24H,1-2,5-12H2,(H,25,26).
What are the key properties of 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione?
4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione has a molecular weight of 425.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]cyclohexane-1,3-dione is sourced from PubChem (CID 165010805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).