2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C19H30F3N7 — CID 111913916

IUPAC2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NCc1cccnc1N1CCN(C)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H30F3N7/c1-23-18(26-16-5-7-28(13-16)14-19(20,21)22)25-12-15-4-3-6-24-17(15)29-10-8-27(2)9-11-29/h3-4,6,16H,5,7-14H2,1-2H3,(H2,23,25,26)
InChIKeyHJEYGXKVWZZMRP-UHFFFAOYSA-N
MW413.49 g/mol
LogP1.13
Rot. Bonds5

About 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111913916) has the molecular formula C19H30F3N7 and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111913916
Molecular FormulaC19H30F3N7
Molecular Weight413.49 g/mol
Exact Mass413.25
IUPAC Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NCc1cccnc1N1CCN(C)CC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H30F3N7/c1-23-18(26-16-5-7-28(13-16)14-19(20,21)22)25-12-15-4-3-6-24-17(15)29-10-8-27(2)9-11-29/h3-4,6,16H,5,7-14H2,1-2H3,(H2,23,25,26)
InChIKeyHJEYGXKVWZZMRP-UHFFFAOYSA-N
XLogP1.13
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine 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-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913831
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
2-methyl-1-[(2-phenylmethoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914256
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915306
1-(3-cyclohexylpropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111947619
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915243
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916036
2-methyl-1-(2-pyridin-3-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915192
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268416
2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111204454
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916158
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111913916) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(/NCc1cccnc1N1CCN(C)CC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is HJEYGXKVWZZMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N7/c1-23-18(26-16-5-7-28(13-16)14-19(20,21)22)25-12-15-4-3-6-24-17(15)29-10-8-27(2)9-11-29/h3-4,6,16H,5,7-14H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 413.49 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).