ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one

C31H38FN5O2 — CID 171537523

IUPACethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one
SMILESCC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C[C@@H]3CCCN3CC)C4=O)c2)cc1NC
InChIInChI=1S/C29H32FN5O2.C2H6/c1-4-34-11-5-6-21(34)17-35-16-20-12-19(13-25(30)28(20)29(35)36)26-14-23(9-10-33-26)37-22-7-8-24(18(2)31)27(15-22)32-3;1-2/h7-10,12-15,21,31-32H,4-6,11,16-17H2,1-3H3;1-2H3/b31-18+;/t21-;/m0./s1
InChIKeyLOLNZTJFOAZIDV-BWYMPFPSSA-N
MW531.68 g/mol
LogP6.58
Rot. Bonds8

About ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one

ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one (PubChem CID 171537523) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one
PubChem CID171537523
Molecular FormulaC31H38FN5O2
Molecular Weight531.68 g/mol
Exact Mass531.30
IUPAC Nameethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one
SMILESCC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C[C@@H]3CCCN3CC)C4=O)c2)cc1NC
InChIInChI=1S/C29H32FN5O2.C2H6/c1-4-34-11-5-6-21(34)17-35-16-20-12-19(13-25(30)28(20)29(35)36)26-14-23(9-10-33-26)37-22-7-8-24(18(2)31)27(15-22)32-3;1-2/h7-10,12-15,21,31-32H,4-6,11,16-17H2,1-3H3;1-2H3/b31-18+;/t21-;/m0./s1
InChIKeyLOLNZTJFOAZIDV-BWYMPFPSSA-N
XLogP6.58
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.58
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

2-(2-azaspiro[3.3]heptan-6-yl)-5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-7-fluoro-3H-isoindol-1-one;ethane
CID 171537565
2-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537504
2-methyl-5-[4-[3-(methylamino)-4-(2,2,2-trifluoroethanimidoyl)phenoxy]-2-pyridinyl]-3H-isoindol-1-one
CID 171537228
6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one
CID 174252638
ethane;4-[4-[[6-ethanimidoyl-5-(methylamino)-3-pyridinyl]oxy]-2-pyridinyl]-2-methylbenzamide
CID 171537133
5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
CID 171537702
6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
CID 54305272
2-ethyl-N-(1-ethylpyrrolidin-3-yl)-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 174247797
2-(azetidin-3-yl)-5-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-3H-isoindol-1-one;ethane
CID 171537631
N-[2-fluoro-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-6-methylphenyl]azetidin-3-amine
CID 171537422
N-[3-(dimethylamino)cyclobutyl]-2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]benzamide
CID 171537571
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-methylbenzamide
CID 171537685

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one?
The IUPAC name of ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one (CID 171537523) is ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one.
What is the SMILES notation for ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one?
The canonical SMILES for ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one is CC.[H]/N=C(\C)c1ccc(Oc2ccnc(-c3cc(F)c4c(c3)CN(C[C@@H]3CCCN3CC)C4=O)c2)cc1NC.
What is the InChIKey of ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one?
The InChIKey is LOLNZTJFOAZIDV-BWYMPFPSSA-N. The full InChI is InChI=1S/C29H32FN5O2.C2H6/c1-4-34-11-5-6-21(34)17-35-16-20-12-19(13-25(30)28(20)29(35)36)26-14-23(9-10-33-26)37-22-7-8-24(18(2)31)27(15-22)32-3;1-2/h7-10,12-15,21,31-32H,4-6,11,16-17H2,1-3H3;1-2H3/b31-18+;/t21-;/m0./s1.
What are the key properties of ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one?
ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one has a molecular weight of 531.68 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-7-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 171537523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).