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

C24H35FN4 — CID 153383619

IUPACethane;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
SMILESC=c1c(F)c/c(=C2\CCC3=C(N2)C(C)C(C2CCNCC2)=N3)cc1/C=N/C.CC.[H][H]
InChIInChI=1S/C22H27FN4.C2H6.H2/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;1-2;/h10-12,14-15,25-26H,1,4-9H2,2-3H3;1-2H3;1H/b19-16+,24-12+;;
InChIKeyOXBHCPBVGGWLSX-WDXNBVPWSA-N
MW398.57 g/mol
LogP3.35
Rot. Bonds2

About 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

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 (PubChem CID 153383619) has the molecular formula C24H35FN4 and a molecular weight of 398.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID153383619
Molecular FormulaC24H35FN4
Molecular Weight398.57 g/mol
Exact Mass398.28
IUPAC Nameethane;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
SMILESC=c1c(F)c/c(=C2\CCC3=C(N2)C(C)C(C2CCNCC2)=N3)cc1/C=N/C.CC.[H][H]
InChIInChI=1S/C22H27FN4.C2H6.H2/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;1-2;/h10-12,14-15,25-26H,1,4-9H2,2-3H3;1-2H3;1H/b19-16+,24-12+;;
InChIKeyOXBHCPBVGGWLSX-WDXNBVPWSA-N
XLogP3.35
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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
(1Z,4Z)-6-ethylimino-N'-[2-(4-fluoropiperidin-4-yl)ethyl]-3-methylidene-2-piperidin-4-ylhepta-1,4-diene-1,7-diamine
CID 138711447
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
(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
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
(1Z,4Z)-6-ethylimino-3-methylidene-2-piperidin-4-ylhexa-1,4-dien-1-amine;2-(4-fluoropiperidin-4-yl)-N-methylethanamine
CID 144263931
(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
1-(4-methylcyclohexa-1,3-dien-1-yl)-N-[(2E,4Z)-3-methyl-6-piperidin-4-ylhepta-2,4,6-trien-2-yl]ethanimine
CID 142060389
(Z)-2-(ethyliminomethyl)-N-[(E)-4-[(Z)-3-(methylamino)-4-methyliminobut-2-en-2-yl]imino-4-(1-methylpiperidin-3-yl)but-2-en-2-yl]but-2-en-1-amine
CID 145500747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1c(F)c/c(=C2\CCC3=C(N2)C(C)C(C2CCNCC2)=N3)cc1/C=N/C.CC.[H][H].
What is the InChIKey of 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?
The InChIKey is OXBHCPBVGGWLSX-WDXNBVPWSA-N. The full InChI is InChI=1S/C22H27FN4.C2H6.H2/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;1-2;/h10-12,14-15,25-26H,1,4-9H2,2-3H3;1-2H3;1H/b19-16+,24-12+;;.
What are the key properties of 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?
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 has a molecular weight of 398.57 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153383619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).