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

C22H19FN8O2 — CID 135347726

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

4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide (PubChem CID 135347726) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide
• PubChem CID: 135347726
• Molecular Formula: C22H19FN8O2
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.16
• IUPAC Name: 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(C(=O)Nc3cncnc3)ccc2F)n1
• InChI: InChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)18-4-3-5-19(28-18)29-22(33)16-8-14(6-7-17(16)23)21(32)27-15-9-24-11-25-10-15/h3-13H,1-2H3,(H,27,32)(H,28,29,33)
• InChIKey: UVDDYWFUBIZVPD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide (CID 135347726) is 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(C(=O)Nc3cncnc3)ccc2F)n1.

What is the InChIKey of 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide?

The InChIKey is UVDDYWFUBIZVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)18-4-3-5-19(28-18)29-22(33)16-8-14(6-7-17(16)23)21(32)27-15-9-24-11-25-10-15/h3-13H,1-2H3,(H,27,32)(H,28,29,33).

What are the key properties of 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide?

4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide has a molecular weight of 446.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-N-pyrimidin-5-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 135347726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).