(3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H27FN4O3 — CID 165403346

IUPAC(3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(-c4nccc(CN5CC6CCCC6C5)c4F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H27FN4O3/c27-23-18(13-30-11-16-2-1-3-17(16)12-30)8-9-28-24(23)15-4-5-20-19(10-15)14-31(26(20)34)21-6-7-22(32)29-25(21)33/h4-5,8-10,16-17,21H,1-3,6-7,11-14H2,(H,29,32,33)/t16?,17?,21-/m0/s1
InChIKeyCOAKIOGVIIJHJN-BPZDKFOGSA-N
MW462.53 g/mol
LogP2.88
Rot. Bonds4

About (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165403346) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165403346
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name(3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(-c4nccc(CN5CC6CCCC6C5)c4F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H27FN4O3/c27-23-18(13-30-11-16-2-1-3-17(16)12-30)8-9-28-24(23)15-4-5-20-19(10-15)14-31(26(20)34)21-6-7-22(32)29-25(21)33/h4-5,8-10,16-17,21H,1-3,6-7,11-14H2,(H,29,32,33)/t16?,17?,21-/m0/s1
InChIKeyCOAKIOGVIIJHJN-BPZDKFOGSA-N
XLogP2.88
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[3-fluoro-4-[[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649475
3-[6-[3-fluoro-4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165403445
3-[6-[3-fluoro-4-[(3-hydroxy-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649491
3-[6-[3-fluoro-4-[(4-fluoro-4-phenylpiperidin-1-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649525
3-[6-[3-fluoro-4-[[2-(4-fluorophenyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649469
3-[6-[4-[(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649533
3-[6-[4-[(7-acetyl-2,7-diazaspiro[3.4]octan-2-yl)methyl]-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649527
methyl 1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 170649458
tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 170649405
tert-butyl 2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-fluoro-4-pyridinyl]methyl]-2,5-diazaspiro[3.5]nonane-5-carboxylate
CID 165403350
3-[6-[3-fluoro-4-[[4-(4-fluorophenyl)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649394
3-(3-oxo-6-pyrido[3,4-b]pyrazin-5-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167929770

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165403346) is (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(-c4nccc(CN5CC6CCCC6C5)c4F)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is COAKIOGVIIJHJN-BPZDKFOGSA-N. The full InChI is InChI=1S/C26H27FN4O3/c27-23-18(13-30-11-16-2-1-3-17(16)12-30)8-9-28-24(23)15-4-5-20-19(10-15)14-31(26(20)34)21-6-7-22(32)29-25(21)33/h4-5,8-10,16-17,21H,1-3,6-7,11-14H2,(H,29,32,33)/t16?,17?,21-/m0/s1.
What are the key properties of (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 462.53 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-3-fluoro-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165403346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).