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

C19H25F3N6O2 — CID 170034080

IUPAC3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)n2)C(=O)N1
InChIInChI=1S/C19H25F3N6O2/c20-17-13(2-3-15(25-17)24-12-1-4-16(29)26-18(12)30)27-7-9-28(10-8-27)14-5-6-23-11-19(14,21)22/h2-3,12,14,23H,1,4-11H2,(H,24,25)(H,26,29,30)
InChIKeyGRKBSUJXANIJTR-UHFFFAOYSA-N
MW426.44 g/mol
LogP0.56
Rot. Bonds4

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

3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 170034080) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione
PubChem CID170034080
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)n2)C(=O)N1
InChIInChI=1S/C19H25F3N6O2/c20-17-13(2-3-15(25-17)24-12-1-4-16(29)26-18(12)30)27-7-9-28(10-8-27)14-5-6-23-11-19(14,21)22/h2-3,12,14,23H,1,4-11H2,(H,24,25)(H,26,29,30)
InChIKeyGRKBSUJXANIJTR-UHFFFAOYSA-N
XLogP0.56
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione (CID 170034080) is 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(C4CCNCC4(F)F)CC3)c(F)n2)C(=O)N1.
What is the InChIKey of 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione?
The InChIKey is GRKBSUJXANIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O2/c20-17-13(2-3-15(25-17)24-12-1-4-16(29)26-18(12)30)27-7-9-28(10-8-27)14-5-6-23-11-19(14,21)22/h2-3,12,14,23H,1,4-11H2,(H,24,25)(H,26,29,30).
What are the key properties of 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione?
3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 426.44 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(3,3-difluoropiperidin-4-yl)piperazin-1-yl]-6-fluoro-2-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 170034080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).