N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide

C18H23F3N6O — CID 111740624

IUPACN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H23F3N6O/c1-22-17(27-6-5-14(11-27)15-9-25-26(2)10-15)24-8-13-3-4-16(23-7-13)28-12-18(19,20)21/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3,(H,22,24)
InChIKeyHEXMVDVPOXLIPQ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.32
Rot. Bonds5

About N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide

N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111740624) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111740624
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC NameN'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C18H23F3N6O/c1-22-17(27-6-5-14(11-27)15-9-25-26(2)10-15)24-8-13-3-4-16(23-7-13)28-12-18(19,20)21/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3,(H,22,24)
InChIKeyHEXMVDVPOXLIPQ-UHFFFAOYSA-N
XLogP2.32
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.32
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'-methyl-3-(1-methylpyrazol-4-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111742747
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743102
N',3,5-trimethyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154600
N'-methyl-3-morpholin-4-yl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725876
methyl 1-[N'-methyl-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254225
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742942
N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741529
N-[(3-fluorophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741787
N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742173
N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111743359

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide (CID 111740624) is N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is HEXMVDVPOXLIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-22-17(27-6-5-14(11-27)15-9-25-26(2)10-15)24-8-13-3-4-16(23-7-13)28-12-18(19,20)21/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3,(H,22,24).
What are the key properties of N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 396.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111740624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).