N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide

C20H30F3N7 — CID 111997063

IUPACN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C20H30F3N7/c1-3-24-19(25-10-8-18-27-26-17-7-5-6-11-30(17)18)29-12-9-16(14-29)13-28(4-2)15-20(21,22)23/h5-7,11,16H,3-4,8-10,12-15H2,1-2H3,(H,24,25)
InChIKeyLPHDNDUSFDSIDB-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.44
Rot. Bonds8

About N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide

N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111997063) has the molecular formula C20H30F3N7 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111997063
Molecular FormulaC20H30F3N7
Molecular Weight425.50 g/mol
Exact Mass425.25
IUPAC NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C20H30F3N7/c1-3-24-19(25-10-8-18-27-26-17-7-5-6-11-30(17)18)29-12-9-16(14-29)13-28(4-2)15-20(21,22)23/h5-7,11,16H,3-4,8-10,12-15H2,1-2H3,(H,24,25)
InChIKeyLPHDNDUSFDSIDB-UHFFFAOYSA-N
XLogP2.44
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-pentan-3-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743719
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111985425
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378337
N-ethyl-3-(4-methoxyphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731312
N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111998214
N-ethyl-4-pyrimidin-2-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111206620
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162578
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111996681
N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109481388
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
N-ethyl-4-phenyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263630
N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234094

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111997063) is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCc1nnc2ccccn12)N1CCC(CN(CC)CC(F)(F)F)C1.
What is the InChIKey of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is LPHDNDUSFDSIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N7/c1-3-24-19(25-10-8-18-27-26-17-7-5-6-11-30(17)18)29-12-9-16(14-29)13-28(4-2)15-20(21,22)23/h5-7,11,16H,3-4,8-10,12-15H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 425.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111997063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).