N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine

C20H21F3N4O — CID 78895354

IUPACN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine
SMILESCc1cc(C)n(-c2ccc(CNCc3cccc(OCC(F)(F)F)c3)cn2)n1
InChIInChI=1S/C20H21F3N4O/c1-14-8-15(2)27(26-14)19-7-6-17(12-25-19)11-24-10-16-4-3-5-18(9-16)28-13-20(21,22)23/h3-9,12,24H,10-11,13H2,1-2H3
InChIKeyAGBNHWRABKGQGA-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.12
Rot. Bonds7

About N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine (PubChem CID 78895354) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine
PubChem CID78895354
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine
SMILESCc1cc(C)n(-c2ccc(CNCc3cccc(OCC(F)(F)F)c3)cn2)n1
InChIInChI=1S/C20H21F3N4O/c1-14-8-15(2)27(26-14)19-7-6-17(12-25-19)11-24-10-16-4-3-5-18(9-16)28-13-20(21,22)23/h3-9,12,24H,10-11,13H2,1-2H3
InChIKeyAGBNHWRABKGQGA-UHFFFAOYSA-N
XLogP4.12
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-(4-methylphenyl)methanamine
CID 47052510
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250244
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanamine
CID 86845327
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-6-methylpyridin-2-amine
CID 133482153
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-phenoxyacetamide
CID 94097198
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 51120474
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78890477
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900729
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280664
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxamide
CID 86869190
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004754
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3,5-difluorobenzenesulfonamide
CID 47065133

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine (CID 78895354) is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine.
What is the SMILES notation for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The canonical SMILES for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine is Cc1cc(C)n(-c2ccc(CNCc3cccc(OCC(F)(F)F)c3)cn2)n1.
What is the InChIKey of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine?
The InChIKey is AGBNHWRABKGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-14-8-15(2)27(26-14)19-7-6-17(12-25-19)11-24-10-16-4-3-5-18(9-16)28-13-20(21,22)23/h3-9,12,24H,10-11,13H2,1-2H3.
What are the key properties of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine?
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine has a molecular weight of 390.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-[3-(2,2,2-trifluoroethoxy)phenyl]methanamine is sourced from PubChem (CID 78895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).