4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C26H19FN6O2 — CID 166557833

About 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 166557833) has the molecular formula C26H19FN6O2 and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 166557833
• Molecular Formula: C26H19FN6O2
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.16
• IUPAC Name: 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: Cn1cnnc1-c1cc(C#N)ccc1-c1cc(-c2nc3cc(CO)cc(F)c3o2)nc(C2CC2)c1
• InChI: InChI=1S/C26H19FN6O2/c1-33-13-29-32-25(33)19-6-14(11-28)2-5-18(19)17-9-21(16-3-4-16)30-23(10-17)26-31-22-8-15(12-34)7-20(27)24(22)35-26/h2,5-10,13,16,34H,3-4,12H2,1H3
• InChIKey: CXYFYJJWAYWNEV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 166557833) is 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(-c2nc3cc(CO)cc(F)c3o2)nc(C2CC2)c1.

What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is CXYFYJJWAYWNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O2/c1-33-13-29-32-25(33)19-6-14(11-28)2-5-18(19)17-9-21(16-3-4-16)30-23(10-17)26-31-22-8-15(12-34)7-20(27)24(22)35-26/h2,5-10,13,16,34H,3-4,12H2,1H3.

What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 466.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 166557833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).