N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine

C17H17F3N6 — CID 136636138

IUPACN-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(C=Cc2cn[nH]c2-c2ncc(C(F)(F)F)[nH]2)c1
InChIInChI=1S/C17H17F3N6/c1-2-21-7-12-5-11(6-22-8-12)3-4-13-9-24-26-15(13)16-23-10-14(25-16)17(18,19)20/h3-6,8-10,21H,2,7H2,1H3,(H,23,25)(H,24,26)
InChIKeyKQMUZJKDXSIZDM-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.49
Rot. Bonds6

About N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine

N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine (PubChem CID 136636138) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine
PubChem CID136636138
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC NameN-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(C=Cc2cn[nH]c2-c2ncc(C(F)(F)F)[nH]2)c1
InChIInChI=1S/C17H17F3N6/c1-2-21-7-12-5-11(6-22-8-12)3-4-13-9-24-26-15(13)16-23-10-14(25-16)17(18,19)20/h3-6,8-10,21H,2,7H2,1H3,(H,23,25)(H,24,26)
InChIKeyKQMUZJKDXSIZDM-UHFFFAOYSA-N
XLogP3.49
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine (CID 136636138) is N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(C=Cc2cn[nH]c2-c2ncc(C(F)(F)F)[nH]2)c1.
What is the InChIKey of N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is KQMUZJKDXSIZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6/c1-2-21-7-12-5-11(6-22-8-12)3-4-13-9-24-26-15(13)16-23-10-14(25-16)17(18,19)20/h3-6,8-10,21H,2,7H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 362.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 136636138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).