1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine

C22H27FN4 — CID 153383620

IUPAC1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine
SMILESC=c1c(F)c/c(=C2\CCC3=C(N2)C(C)C(C2CCNCC2)=N3)cc1/C=N/C
InChIInChI=1S/C22H27FN4/c1-13-17(12-24-3)10-16(11-18(13)23)19-4-5-20-22(26-19)14(2)21(27-20)15-6-8-25-9-7-15/h10-12,14-15,25-26H,1,4-9H2,2-3H3/b19-16+,24-12+
InChIKeySPFPFTAHSLLYNR-IDMARDDYSA-N
MW366.48 g/mol
LogP2.08
Rot. Bonds2

About 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine

1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine (PubChem CID 153383620) has the molecular formula C22H27FN4 and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine
PubChem CID153383620
Molecular FormulaC22H27FN4
Molecular Weight366.48 g/mol
Exact Mass366.22
IUPAC Name1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine
SMILESC=c1c(F)c/c(=C2\CCC3=C(N2)C(C)C(C2CCNCC2)=N3)cc1/C=N/C
InChIInChI=1S/C22H27FN4/c1-13-17(12-24-3)10-16(11-18(13)23)19-4-5-20-22(26-19)14(2)21(27-20)15-6-8-25-9-7-15/h10-12,14-15,25-26H,1,4-9H2,2-3H3/b19-16+,24-12+
InChIKeySPFPFTAHSLLYNR-IDMARDDYSA-N
XLogP2.08
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine with MolForge

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Related Compounds

8-methyl-2-(1-methylpiperidin-3-yl)-6-(trifluoromethyl)-9H-pyrrolo[3,2-h]quinoline
CID 136645340
6-(4-fluoro-3,4-dimethyl-3H-pyridin-5-yl)-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 143968035
2-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-4-N-piperidin-4-yl-4a,8a-dihydro-1,7-naphthyridine-4,6-diamine
CID 163826234
6-[5-(1-fluoro-2-methylprop-2-enyl)-3,4-dihydropyrrol-1-ium-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
CID 163867619
N-[(3Z,7Z)-7-[(E)-1-fluoroprop-1-enyl]deca-1,3,7,9-tetraen-4-yl]-1-piperidin-4-ylmethanimine
CID 170199610
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine
CID 153383279
(E)-[(3Z)-3-(2-methyl-1,2-dihydropyrrol-3-ylidene)-4-piperidin-4-yl-2-pyridinylidene]methanamine
CID 137230007
(6Z)-6-ethylidene-2-fluoro-N-methyl-4-[(2E,4E)-4-methyl-5-(4-piperidin-4-ylpentan-2-ylideneamino)hepta-2,4,6-trien-2-yl]cyclohexa-2,4-dien-1-imine;propane
CID 153383278
ethane;1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine;molecular hydrogen
CID 153383619

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine?
The IUPAC name of 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine (CID 153383620) is 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine?
The canonical SMILES for 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine is C=c1c(F)c/c(=C2\CCC3=C(N2)C(C)C(C2CCNCC2)=N3)cc1/C=N/C.
What is the InChIKey of 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine?
The InChIKey is SPFPFTAHSLLYNR-IDMARDDYSA-N. The full InChI is InChI=1S/C22H27FN4/c1-13-17(12-24-3)10-16(11-18(13)23)19-4-5-20-22(26-19)14(2)21(27-20)15-6-8-25-9-7-15/h10-12,14-15,25-26H,1,4-9H2,2-3H3/b19-16+,24-12+.
What are the key properties of 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine?
1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine has a molecular weight of 366.48 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-5-fluoro-6-methylidene-3-(3-methyl-2-piperidin-4-yl-3,4,6,7-tetrahydropyrrolo[3,2-b]pyridin-5-ylidene)cyclohexa-1,4-dien-1-yl]-N-methylmethanimine is sourced from PubChem (CID 153383620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).