5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O6 — CID 155851828

About 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851828) has the molecular formula C23H25F6N5O6 and a molecular weight of 581.47 g/mol. Its IUPAC name is 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851828
• Molecular Formula: C23H25F6N5O6
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.17
• IUPAC Name: 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(COC2CN(Cc3cc(C)on3)Cc3ccnn3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N5O2.2C2HF3O2/c1-14-4-3-5-16(21-14)13-25-19-11-23(9-17-8-15(2)26-22-17)10-18-6-7-20-24(18)12-19;2*3-2(4,5)1(6)7/h3-8,19H,9-13H2,1-2H3;2*(H,6,7)
• InChIKey: YFBRGOMDAAAWBH-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 143.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 155851828) is 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(COC2CN(Cc3cc(C)on3)Cc3ccnn3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YFBRGOMDAAAWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.2C2HF3O2/c1-14-4-3-5-16(21-14)13-25-19-11-23(9-17-8-15(2)26-22-17)10-18-6-7-20-24(18)12-19;2*3-2(4,5)1(6)7/h3-8,19H,9-13H2,1-2H3;2*(H,6,7).

What are the key properties of 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?

5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).