1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C17H31F3IN5O2S — CID 111559487

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C17H30F3N5O2S.HI/c1-21-16(23-11-14-4-7-24(12-14)15-2-3-15)22-10-13-5-8-25(9-6-13)28(26,27)17(18,19)20;/h13-15H,2-12H2,1H3,(H2,21,22,23);1H
InChIKeyDWNKTANACRZPCT-UHFFFAOYSA-N
MW553.43 g/mol
LogP1.82
Rot. Bonds6

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559487) has the molecular formula C17H31F3IN5O2S and a molecular weight of 553.43 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559487
Molecular FormulaC17H31F3IN5O2S
Molecular Weight553.43 g/mol
Exact Mass553.12
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C17H30F3N5O2S.HI/c1-21-16(23-11-14-4-7-24(12-14)15-2-3-15)22-10-13-5-8-25(9-6-13)28(26,27)17(18,19)20;/h13-15H,2-12H2,1H3,(H2,21,22,23);1H
InChIKeyDWNKTANACRZPCT-UHFFFAOYSA-N
XLogP1.82
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide 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

2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559767
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559390
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559360
1-(1-methoxypropan-2-yl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111829217
1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111575172
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559487) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DWNKTANACRZPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N5O2S.HI/c1-21-16(23-11-14-4-7-24(12-14)15-2-3-15)22-10-13-5-8-25(9-6-13)28(26,27)17(18,19)20;/h13-15H,2-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 553.43 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).