1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine

C19H27FN6 — CID 171092474

IUPAC1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine
SMILES[H]/N=C(\C=N\[H])c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1
InChIInChI=1S/C19H27FN6/c1-24-12-19(13-24)3-2-15(9-19)25-4-6-26(7-5-25)17-8-14(20)11-23-18(17)16(22)10-21/h8,10-11,15,21-22H,2-7,9,12-13H2,1H3/b21-10+,22-16+
InChIKeyHBUDSXTUPRZNCJ-RQALOGEDSA-N
MW358.47 g/mol
LogP1.84
Rot. Bonds4

About 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine

1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine (PubChem CID 171092474) has the molecular formula C19H27FN6 and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine.

Molecular Properties

Compound Name1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine
PubChem CID171092474
Molecular FormulaC19H27FN6
Molecular Weight358.47 g/mol
Exact Mass358.23
IUPAC Name1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine
SMILES[H]/N=C(\C=N\[H])c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1
InChIInChI=1S/C19H27FN6/c1-24-12-19(13-24)3-2-15(9-19)25-4-6-26(7-5-25)17-8-14(20)11-23-18(17)16(22)10-21/h8,10-11,15,21-22H,2-7,9,12-13H2,1H3/b21-10+,22-16+
InChIKeyHBUDSXTUPRZNCJ-RQALOGEDSA-N
XLogP1.84
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-3-methyliminoprop-1-en-1-amine
CID 171092729
3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
CID 171092715
5-fluoro-2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]pyridine-3-carbaldehyde
CID 171849786
6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane
CID 171092466
2-[4-[5-fluoro-2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-3-pyridinyl]phenyl]ethanol
CID 171849713
(6R)-2-ethoxy-6-[4-[5-fluoro-2-(5-methylpyrazin-2-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane
CID 171092600
ethyl 6-[4-[5-fluoro-2-(4-fluorooxan-4-yl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092730
ethyl (6R)-6-[4-[5-fluoro-2-(3-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171092618
ethyl (6R)-6-[4-[3-(2,5-dimethylpyrazol-3-yl)-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849483
ethyl (6R)-6-[4-[5-fluoro-3-(6-methoxy-5-methyl-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175627675
ethyl 6-[4-[5-fluoro-3-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175631729
ethyl (6R)-6-[4-[3-[3-(ethylamino)-3-oxopropyl]-5-fluoro-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 175630850

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine?
The IUPAC name of 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine (CID 171092474) is 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine.
What is the SMILES notation for 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine?
The canonical SMILES for 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine is [H]/N=C(\C=N\[H])c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1.
What is the InChIKey of 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine?
The InChIKey is HBUDSXTUPRZNCJ-RQALOGEDSA-N. The full InChI is InChI=1S/C19H27FN6/c1-24-12-19(13-24)3-2-15(9-19)25-4-6-26(7-5-25)17-8-14(20)11-23-18(17)16(22)10-21/h8,10-11,15,21-22H,2-7,9,12-13H2,1H3/b21-10+,22-16+.
What are the key properties of 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine?
1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine has a molecular weight of 358.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]ethane-1,2-diimine is sourced from PubChem (CID 171092474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).