3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline

C25H33FN6 — CID 171092715

IUPAC3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1
InChIInChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+
InChIKeyCCTUKKGBFUPQPR-MZJWZYIUSA-N
MW436.58 g/mol
LogP3.53
Rot. Bonds5

About 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline

3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline (PubChem CID 171092715) has the molecular formula C25H33FN6 and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline.

Molecular Properties

Compound Name3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
PubChem CID171092715
Molecular FormulaC25H33FN6
Molecular Weight436.58 g/mol
Exact Mass436.28
IUPAC Name3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1
InChIInChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+
InChIKeyCCTUKKGBFUPQPR-MZJWZYIUSA-N
XLogP3.53
TPSA58.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.53
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

6-[4-[5-fluoro-2-(4-methylpyrimidin-5-yl)-3-pyridinyl]piperazin-1-yl]-2-methyl-2-azaspiro[3.4]octane
CID 171092466
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
5-fluoro-2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]pyridine-3-carbaldehyde
CID 171849786
(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
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
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
4-methyl-3-[2-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole
CID 175631998
ethyl (6R)-6-[4-[5-fluoro-3-(3-fluoro-2-hydroxyphenyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171850177
ethyl (6R)-6-[4-[5-fluoro-3-(2-fluoro-3-pyridinyl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849711
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-3-(1H-indazol-4-yl)-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 171849996

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
The IUPAC name of 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) is 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline.
What is the SMILES notation for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
The canonical SMILES for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline is [H]/N=C/c1c(NC)cccc1-c1ncc(F)cc1N1CCN(C2CCC3(C2)CN(C)C3)CC1.
What is the InChIKey of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
The InChIKey is CCTUKKGBFUPQPR-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H33FN6/c1-28-22-5-3-4-20(21(22)14-27)24-23(12-18(26)15-29-24)32-10-8-31(9-11-32)19-6-7-25(13-19)16-30(2)17-25/h3-5,12,14-15,19,27-28H,6-11,13,16-17H2,1-2H3/b27-14+.
What are the key properties of 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline?
3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline has a molecular weight of 436.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-[4-(2-methyl-2-azaspiro[3.4]octan-6-yl)piperazin-1-yl]-2-pyridinyl]-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 171092715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).