4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide

C25H31F3N6O2 — CID 91603302

IUPAC4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
SMILESCC1(C)/C(=N\C#N)N(C2C3CC4CC2CC(C(N)=NO)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H31F3N6O2/c1-23(2)18(12-36-19-4-3-17(10-31-19)25(26,27)28)11-34(22(23)32-13-29)20-15-5-14-6-16(20)9-24(7-14,8-15)21(30)33-35/h3-4,10,14-16,18,20,35H,5-9,11-12H2,1-2H3,(H2,30,33)/b32-22+
InChIKeyJVASILYLTJABHE-WEMUVCOSSA-N
MW504.56 g/mol
LogP4.26
Rot. Bonds5

About 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide

4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide (PubChem CID 91603302) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide.

Molecular Properties

Compound Name4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
PubChem CID91603302
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
SMILESCC1(C)/C(=N\C#N)N(C2C3CC4CC2CC(C(N)=NO)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H31F3N6O2/c1-23(2)18(12-36-19-4-3-17(10-31-19)25(26,27)28)11-34(22(23)32-13-29)20-15-5-14-6-16(20)9-24(7-14,8-15)21(30)33-35/h3-4,10,14-16,18,20,35H,5-9,11-12H2,1-2H3,(H2,30,33)/b32-22+
InChIKeyJVASILYLTJABHE-WEMUVCOSSA-N
XLogP4.26
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-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

4-[3,3-dimethyl-2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide
CID 24890071
N-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]adamantane-1-carboxamide
CID 172787175
(5-carbamoyl-2-adamantyl) (3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 58171522
1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 110031641
(5-carbamoyl-2-adamantyl) 3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 58254830
4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide
CID 87441145
4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
methyl (3S,5R)-4-[[2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylate
CID 25242178
2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
CID 147987140
2-[(3-fluoro-1-propan-2-ylazetidin-3-yl)methoxy]-5-(trifluoromethyl)pyridine
CID 166826439
2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 170977357
2,2,2-trifluoroacetate;3-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azoniabicyclo[3.1.1]heptane
CID 167682262

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
The IUPAC name of 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide (CID 91603302) is 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide.
What is the SMILES notation for 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
The canonical SMILES for 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide is CC1(C)/C(=N\C#N)N(C2C3CC4CC2CC(C(N)=NO)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
The InChIKey is JVASILYLTJABHE-WEMUVCOSSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-23(2)18(12-36-19-4-3-17(10-31-19)25(26,27)28)11-34(22(23)32-13-29)20-15-5-14-6-16(20)9-24(7-14,8-15)21(30)33-35/h3-4,10,14-16,18,20,35H,5-9,11-12H2,1-2H3,(H2,30,33)/b32-22+.
What are the key properties of 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide?
4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide has a molecular weight of 504.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoimino-3,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-N'-hydroxyadamantane-1-carboximidamide is sourced from PubChem (CID 91603302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).