1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide

C30H35F3N6O2 — CID 155749498

IUPAC1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)NC)C1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](CC#N)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C30H35F3N6O2/c1-19-14-29(15-19,28(35)37(3)36-2)21-5-4-6-22(13-21)39-18-25-24(27(39)40)11-20(12-26(25)30(31,32)33)16-38-9-10-41-23(17-38)7-8-34/h4-6,11-13,19,23,35-36H,7,9-10,14-18H2,1-3H3/b35-28-/t19?,23-,29?/m1/s1
InChIKeyQCMACNJSPKQKPB-VNOCJOAVSA-N
MW568.64 g/mol
LogP4.69
Rot. Bonds7

About 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide

1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide (PubChem CID 155749498) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide.

Molecular Properties

Compound Name1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide
PubChem CID155749498
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
IUPAC Name1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide
SMILES[H]/N=C(\N(C)NC)C1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](CC#N)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C30H35F3N6O2/c1-19-14-29(15-19,28(35)37(3)36-2)21-5-4-6-22(13-21)39-18-25-24(27(39)40)11-20(12-26(25)30(31,32)33)16-38-9-10-41-23(17-38)7-8-34/h4-6,11-13,19,23,35-36H,7,9-10,14-18H2,1-3H3/b35-28-/t19?,23-,29?/m1/s1
InChIKeyQCMACNJSPKQKPB-VNOCJOAVSA-N
XLogP4.69
TPSA95.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methanimidoyl-N-methyl-3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetane-3-carboximidamide
CID 169246809
3-[3-[5-[[2-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324572
6-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350760
6-[[2-(2-hydroxyethyl)morpholin-4-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350853
2-[4-[[3-oxo-7-(trifluoromethyl)-1,2-dihydroisoindol-5-yl]methyl]morpholin-2-yl]acetonitrile
CID 155435354
6-[(2-methylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349702
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 176546000
2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
CID 164869164
2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-6-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-3H-isoindol-1-one
CID 139360575
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
(E)-4-(dimethylamino)-N-[(3S)-1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]but-2-enamide
CID 178119699
2-[3-[3-[3-oxo-5-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetonitrile
CID 155450493

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide?
The IUPAC name of 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide (CID 155749498) is 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide.
What is the SMILES notation for 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide?
The canonical SMILES for 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide is [H]/N=C(\N(C)NC)C1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](CC#N)C5)cc4C(F)(F)F)C3=O)c2)CC(C)C1.
What is the InChIKey of 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide?
The InChIKey is QCMACNJSPKQKPB-VNOCJOAVSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-19-14-29(15-19,28(35)37(3)36-2)21-5-4-6-22(13-21)39-18-25-24(27(39)40)11-20(12-26(25)30(31,32)33)16-38-9-10-41-23(17-38)7-8-34/h4-6,11-13,19,23,35-36H,7,9-10,14-18H2,1-3H3/b35-28-/t19?,23-,29?/m1/s1.
What are the key properties of 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide?
1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide has a molecular weight of 568.64 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[[(2R)-2-(cyanomethyl)morpholin-4-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N,3-dimethyl-N-(methylamino)cyclobutane-1-carboximidamide is sourced from PubChem (CID 155749498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).