6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine

C20H16F5N8+ — CID 151486137

IUPAC6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine
SMILESFC(F)(F)C(F)(F)c1cn(-c2cc[n+](Nc3cccc(-c4nncn4C4CC4)n3)cc2)cn1
InChIInChI=1S/C20H16F5N8/c21-19(22,20(23,24)25)16-10-31(11-26-16)13-6-8-32(9-7-13)30-17-3-1-2-15(28-17)18-29-27-12-33(18)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,28,30)/q+1
InChIKeyPNMNYXASGUAEAK-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.68
Rot. Bonds6

About 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine

6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine (PubChem CID 151486137) has the molecular formula C20H16F5N8+ and a molecular weight of 463.39 g/mol. Its IUPAC name is 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine.

Molecular Properties

Compound Name6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine
PubChem CID151486137
Molecular FormulaC20H16F5N8+
Molecular Weight463.39 g/mol
Exact Mass463.14
IUPAC Name6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine
SMILESFC(F)(F)C(F)(F)c1cn(-c2cc[n+](Nc3cccc(-c4nncn4C4CC4)n3)cc2)cn1
InChIInChI=1S/C20H16F5N8/c21-19(22,20(23,24)25)16-10-31(11-26-16)13-6-8-32(9-7-13)30-17-3-1-2-15(28-17)18-29-27-12-33(18)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,28,30)/q+1
InChIKeyPNMNYXASGUAEAK-UHFFFAOYSA-N
XLogP3.68
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine?
The IUPAC name of 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine (CID 151486137) is 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine.
What is the SMILES notation for 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine?
The canonical SMILES for 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine is FC(F)(F)C(F)(F)c1cn(-c2cc[n+](Nc3cccc(-c4nncn4C4CC4)n3)cc2)cn1.
What is the InChIKey of 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine?
The InChIKey is PNMNYXASGUAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N8/c21-19(22,20(23,24)25)16-10-31(11-26-16)13-6-8-32(9-7-13)30-17-3-1-2-15(28-17)18-29-27-12-33(18)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,28,30)/q+1.
What are the key properties of 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine?
6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine has a molecular weight of 463.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine is sourced from PubChem (CID 151486137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).