6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione

C24H21F3N6O3 — CID 87431259

About 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione

6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione (PubChem CID 87431259) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione
• PubChem CID: 87431259
• Molecular Formula: C24H21F3N6O3
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.16
• IUPAC Name: 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione
• SMILES: O=c1[nH]c2ccc(-c3[nH]ncc3CN3C4CCC3CN(c3ccc(C(F)(F)F)cn3)C4)cc2c(=O)o1
• InChI: InChI=1S/C24H21F3N6O3/c25-24(26,27)15-2-6-20(28-9-15)32-11-16-3-4-17(12-32)33(16)10-14-8-29-31-21(14)13-1-5-19-18(7-13)22(34)36-23(35)30-19/h1-2,5-9,16-17H,3-4,10-12H2,(H,29,31)(H,30,35)
• InChIKey: BYHBZOGJXLZUFQ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 111.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione?

The IUPAC name of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione (CID 87431259) is 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione.

What is the SMILES notation for 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione?

The canonical SMILES for 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione is O=c1[nH]c2ccc(-c3[nH]ncc3CN3C4CCC3CN(c3ccc(C(F)(F)F)cn3)C4)cc2c(=O)o1.

What is the InChIKey of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione?

The InChIKey is BYHBZOGJXLZUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c25-24(26,27)15-2-6-20(28-9-15)32-11-16-3-4-17(12-32)33(16)10-14-8-29-31-21(14)13-1-5-19-18(7-13)22(34)36-23(35)30-19/h1-2,5-9,16-17H,3-4,10-12H2,(H,29,31)(H,30,35).

What are the key properties of 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione?

6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 498.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[3-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1H-pyrazol-5-yl]-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 87431259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).