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

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 Name: 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
• Molecular Formula: C₃₀H₃₅F₃N₆O₂
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.28
• IUPAC Name: 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
• 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
• InChI: 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
• InChIKey: QCMACNJSPKQKPB-VNOCJOAVSA-N
• XLogP: 4.69
• TPSA: 95.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

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).

Sources

• PubChem CID 155749498 — identifiers, structure, computed properties (public domain)

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