3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione

C20H27F2N5O2 — CID 172616814

IUPAC3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
SMILESCc1nc(C2CCC(=O)NC2=O)c(F)cc1N1CC[C@@H](N2CCNCC2)[C@@H](F)C1
InChIInChI=1S/C20H27F2N5O2/c1-12-17(10-14(21)19(24-12)13-2-3-18(28)25-20(13)29)27-7-4-16(15(22)11-27)26-8-5-23-6-9-26/h10,13,15-16,23H,2-9,11H2,1H3,(H,25,28,29)/t13?,15-,16+/m0/s1
InChIKeyIVDKOMICECSIJN-PXWJKWRZSA-N
MW407.47 g/mol
LogP0.87
Rot. Bonds3

About 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione

3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione (PubChem CID 172616814) has the molecular formula C20H27F2N5O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
PubChem CID172616814
Molecular FormulaC20H27F2N5O2
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
SMILESCc1nc(C2CCC(=O)NC2=O)c(F)cc1N1CC[C@@H](N2CCNCC2)[C@@H](F)C1
InChIInChI=1S/C20H27F2N5O2/c1-12-17(10-14(21)19(24-12)13-2-3-18(28)25-20(13)29)27-7-4-16(15(22)11-27)26-8-5-23-6-9-26/h10,13,15-16,23H,2-9,11H2,1H3,(H,25,28,29)/t13?,15-,16+/m0/s1
InChIKeyIVDKOMICECSIJN-PXWJKWRZSA-N
XLogP0.87
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[3-fluoro-5-[(3R,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione
CID 172616826
3-[2,6-difluoro-4-[(3S,4S)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170185699
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
3-[4-[4-(4-aminopiperidin-1-yl)-3-fluoropiperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 172589839
3-[1-methyl-7-(3-piperazin-1-ylpiperidin-1-yl)indazol-3-yl]piperidine-2,6-dione
CID 170432476
1-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]piperidine-4-carbaldehyde
CID 177144627
ethane;3-[3-(3-piperazin-1-ylazetidin-1-yl)phenyl]piperidine-2,6-dione
CID 177363109
(3R)-3-(5-ethyl-3-fluoro-2-pyridinyl)piperidine-2,6-dione
CID 172616956
1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 170107094
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-(4-methylpiperazin-1-yl)piperidine-2,6-dione;3-piperazin-1-ylpiperidine-2,6-dione
CID 159200633
3-(5-fluoro-2-methylquinolin-3-yl)piperidine-2,6-dione
CID 164563329

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione (CID 172616814) is 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione is Cc1nc(C2CCC(=O)NC2=O)c(F)cc1N1CC[C@@H](N2CCNCC2)[C@@H](F)C1.
What is the InChIKey of 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?
The InChIKey is IVDKOMICECSIJN-PXWJKWRZSA-N. The full InChI is InChI=1S/C20H27F2N5O2/c1-12-17(10-14(21)19(24-12)13-2-3-18(28)25-20(13)29)27-7-4-16(15(22)11-27)26-8-5-23-6-9-26/h10,13,15-16,23H,2-9,11H2,1H3,(H,25,28,29)/t13?,15-,16+/m0/s1.
What are the key properties of 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione?
3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione has a molecular weight of 407.47 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[(3S,4R)-3-fluoro-4-piperazin-1-ylpiperidin-1-yl]-6-methyl-2-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 172616814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).