2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide

C21H18FN7O2 — CID 135347903

IUPAC2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccncn3)ccc2F)n1
InChIInChI=1S/C21H18FN7O2/c1-13(2)29-12-25-28-20(29)17-4-3-5-18(26-17)27-21(30)15-10-14(6-7-16(15)22)31-19-8-9-23-11-24-19/h3-13H,1-2H3,(H,26,27,30)
InChIKeyQEHKWVVRWIAKKE-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.89
Rot. Bonds6

About 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide

2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide (PubChem CID 135347903) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide
PubChem CID135347903
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccncn3)ccc2F)n1
InChIInChI=1S/C21H18FN7O2/c1-13(2)29-12-25-28-20(29)17-4-3-5-18(26-17)27-21(30)15-10-14(6-7-16(15)22)31-19-8-9-23-11-24-19/h3-13H,1-2H3,(H,26,27,30)
InChIKeyQEHKWVVRWIAKKE-UHFFFAOYSA-N
XLogP3.89
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide?
The IUPAC name of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide (CID 135347903) is 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide?
The canonical SMILES for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3ccncn3)ccc2F)n1.
What is the InChIKey of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide?
The InChIKey is QEHKWVVRWIAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-13(2)29-12-25-28-20(29)17-4-3-5-18(26-17)27-21(30)15-10-14(6-7-16(15)22)31-19-8-9-23-11-24-19/h3-13H,1-2H3,(H,26,27,30).
What are the key properties of 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide?
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide has a molecular weight of 419.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-pyrimidin-4-yloxybenzamide is sourced from PubChem (CID 135347903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).