3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine

C17H9F3N6 — CID 153434233

IUPAC3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine
SMILES[C-]#[N+]c1cnc2ccc(-c3cn[nH]c3-c3cccc(C(F)(F)F)n3)cn12
InChIInChI=1S/C17H9F3N6/c1-21-15-8-22-14-6-5-10(9-26(14)15)11-7-23-25-16(11)12-3-2-4-13(24-12)17(18,19)20/h2-9H,(H,23,25)
InChIKeyVRMLBHFSIPFBSN-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.36
Rot. Bonds2

About 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine

3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine (PubChem CID 153434233) has the molecular formula C17H9F3N6 and a molecular weight of 354.30 g/mol. Its IUPAC name is 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine
PubChem CID153434233
Molecular FormulaC17H9F3N6
Molecular Weight354.30 g/mol
Exact Mass354.08
IUPAC Name3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine
SMILES[C-]#[N+]c1cnc2ccc(-c3cn[nH]c3-c3cccc(C(F)(F)F)n3)cn12
InChIInChI=1S/C17H9F3N6/c1-21-15-8-22-14-6-5-10(9-26(14)15)11-7-23-25-16(11)12-3-2-4-13(24-12)17(18,19)20/h2-9H,(H,23,25)
InChIKeyVRMLBHFSIPFBSN-UHFFFAOYSA-N
XLogP4.36
TPSA63.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine (CID 153434233) is 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine is [C-]#[N+]c1cnc2ccc(-c3cn[nH]c3-c3cccc(C(F)(F)F)n3)cn12.
What is the InChIKey of 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine?
The InChIKey is VRMLBHFSIPFBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N6/c1-21-15-8-22-14-6-5-10(9-26(14)15)11-7-23-25-16(11)12-3-2-4-13(24-12)17(18,19)20/h2-9H,(H,23,25).
What are the key properties of 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine?
3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine has a molecular weight of 354.30 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-[5-[6-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 153434233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).