N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen

C26H30F3N5O2 — CID 164868922

IUPACN-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(C5CCCN5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].[H][H]
InChIInChI=1S/C26H28F3N5O2.H2/c1-33(15-30)23(31)11-25(13-36-14-25)17-4-2-5-18(10-17)34-12-20-19(24(34)35)8-16(22-6-3-7-32-22)9-21(20)26(27,28)29;/h2,4-5,8-10,15,22,30-32H,3,6-7,11-14H2,1H3;1H/b30-15+,31-23-;
InChIKeyNPIQOBICSVHMCB-YQCAWHNHSA-N
MW501.55 g/mol
LogP4.71
Rot. Bonds6

About N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen

N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen (PubChem CID 164868922) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen.

Molecular Properties

Compound NameN-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen
PubChem CID164868922
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC NameN-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(C5CCCN5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].[H][H]
InChIInChI=1S/C26H28F3N5O2.H2/c1-33(15-30)23(31)11-25(13-36-14-25)17-4-2-5-18(10-17)34-12-20-19(24(34)35)8-16(22-6-3-7-32-22)9-21(20)26(27,28)29;/h2,4-5,8-10,15,22,30-32H,3,6-7,11-14H2,1H3;1H/b30-15+,31-23-;
InChIKeyNPIQOBICSVHMCB-YQCAWHNHSA-N
XLogP4.71
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350361
6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360191
6-[[(3R,4R)-3,4-difluoropiperidin-1-yl]methyl]-2-[3-[3-[(9-ethenyl-3-methyl-2,4,5,6,7,8-hexahydro-1,3-diazonin-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360418
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
6-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-[3-[3-[(9-methyl-7,9-diazaspiro[4.5]decan-8-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360527
2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
CID 139360844
N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
CID 139360852
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-propan-2-ylmorpholin-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360880
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[[2-(2,2,2-trifluoroethyl)morpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361185
2-[[2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 139361201
2-[3-[3-[2-[aminomethyl(methyl)amino]-2-(methylamino)ethyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361272
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281

Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen?
The IUPAC name of N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen (CID 164868922) is N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen.
What is the SMILES notation for N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen?
The canonical SMILES for N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(C5CCCN5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].[H][H].
What is the InChIKey of N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen?
The InChIKey is NPIQOBICSVHMCB-YQCAWHNHSA-N. The full InChI is InChI=1S/C26H28F3N5O2.H2/c1-33(15-30)23(31)11-25(13-36-14-25)17-4-2-5-18(10-17)34-12-20-19(24(34)35)8-16(22-6-3-7-32-22)9-21(20)26(27,28)29;/h2,4-5,8-10,15,22,30-32H,3,6-7,11-14H2,1H3;1H/b30-15+,31-23-;.
What are the key properties of N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen?
N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen has a molecular weight of 501.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methanimidoyl-N-methyl-2-[3-[3-[3-oxo-5-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide;molecular hydrogen is sourced from PubChem (CID 164868922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).