7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

C28H30F9N5O6 — CID 155852240

About 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852240) has the molecular formula C28H30F9N5O6 and a molecular weight of 703.56 g/mol. Its IUPAC name is 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852240
• Molecular Formula: C28H30F9N5O6
• Molecular Weight: 703.56 g/mol
• Exact Mass: 703.21
• IUPAC Name: 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2nc(CN3Cc4ccnn4CC(CN4CCCC4)C3)ccc2c1
• InChI: InChI=1S/C22H27N5.3C2HF3O2/c1-2-6-22-19(5-1)7-8-20(24-22)16-26-14-18(13-25-11-3-4-12-25)15-27-21(17-26)9-10-23-27;3*3-2(4,5)1(6)7/h1-2,5-10,18H,3-4,11-17H2;3*(H,6,7)
• InChIKey: WFIOMQCFWMUOKY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 155852240) is 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2nc(CN3Cc4ccnn4CC(CN4CCCC4)C3)ccc2c1.

What is the InChIKey of 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WFIOMQCFWMUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.3C2HF3O2/c1-2-6-22-19(5-1)7-8-20(24-22)16-26-14-18(13-25-11-3-4-12-25)15-27-21(17-26)9-10-23-27;3*3-2(4,5)1(6)7/h1-2,5-10,18H,3-4,11-17H2;3*(H,6,7).

What are the key properties of 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?

7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 703.56 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).