(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

C16H9F6N7O — CID 168984226

IUPAC(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C16H9F6N7O/c17-15(18,19)11-1-8(2-12(27-11)16(20,21)22)14-26-7-29(28-14)5-10(13(23)30)9-3-24-6-25-4-9/h1-7H,(H2,23,30)/b10-5+
InChIKeyKZYLCRIHQZTKFP-BJMVGYQFSA-N
MW429.28 g/mol
LogP2.65
Rot. Bonds4

About (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (PubChem CID 168984226) has the molecular formula C16H9F6N7O and a molecular weight of 429.28 g/mol. Its IUPAC name is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
PubChem CID168984226
Molecular FormulaC16H9F6N7O
Molecular Weight429.28 g/mol
Exact Mass429.08
IUPAC Name(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
SMILESNC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C16H9F6N7O/c17-15(18,19)11-1-8(2-12(27-11)16(20,21)22)14-26-7-29(28-14)5-10(13(23)30)9-3-24-6-25-4-9/h1-7H,(H2,23,30)/b10-5+
InChIKeyKZYLCRIHQZTKFP-BJMVGYQFSA-N
XLogP2.65
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The IUPAC name of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (CID 168984226) is (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is NC(=O)/C(=C/n1cnc(-c2cc(C(F)(F)F)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
The InChIKey is KZYLCRIHQZTKFP-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H9F6N7O/c17-15(18,19)11-1-8(2-12(27-11)16(20,21)22)14-26-7-29(28-14)5-10(13(23)30)9-3-24-6-25-4-9/h1-7H,(H2,23,30)/b10-5+.
What are the key properties of (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?
(E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide has a molecular weight of 429.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2,6-bis(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 168984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).