6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

C25H20FN9O — CID 146559587

About 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one

6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 146559587) has the molecular formula C25H20FN9O and a molecular weight of 481.50 g/mol. Its IUPAC name is 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
• PubChem CID: 146559587
• Molecular Formula: C25H20FN9O
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.18
• IUPAC Name: 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
• SMILES: CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(-c5nn[nH]n5)ccc4F)cc3C2=O)n1
• InChI: InChI=1S/C25H20FN9O/c1-14(2)35-13-27-31-24(35)21-4-3-5-22(28-21)34-12-17-7-6-15(10-19(17)25(34)36)18-11-16(8-9-20(18)26)23-29-32-33-30-23/h3-11,13-14H,12H2,1-2H3,(H,29,30,32,33)
• InChIKey: GIVDZBWJTCMTJN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The IUPAC name of 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 146559587) is 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4cc(-c5nn[nH]n5)ccc4F)cc3C2=O)n1.

What is the InChIKey of 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

The InChIKey is GIVDZBWJTCMTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN9O/c1-14(2)35-13-27-31-24(35)21-4-3-5-22(28-21)34-12-17-7-6-15(10-19(17)25(34)36)18-11-16(8-9-20(18)26)23-29-32-33-30-23/h3-11,13-14H,12H2,1-2H3,(H,29,30,32,33).

What are the key properties of 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one?

6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 481.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-5-(2H-tetrazol-5-yl)phenyl]-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 146559587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).