N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O6 — CID 155839102

About N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839102) has the molecular formula C22H27F6N5O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839102
• Molecular Formula: C22H27F6N5O6
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.19
• IUPAC Name: N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)COCC1CN(Cc2ccccn2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N5O2.2C2HF3O2/c1-21(2)18(24)14-25-13-15-9-22(11-16-5-3-4-7-19-16)12-17-6-8-20-23(17)10-15;2*3-2(4,5)1(6)7/h3-8,15H,9-14H2,1-2H3;2*(H,6,7)
• InChIKey: LDLKMXBVZNRFGX-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155839102) is N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)COCC1CN(Cc2ccccn2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LDLKMXBVZNRFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.2C2HF3O2/c1-21(2)18(24)14-25-13-15-9-22(11-16-5-3-4-7-19-16)12-17-6-8-20-23(17)10-15;2*3-2(4,5)1(6)7/h3-8,15H,9-14H2,1-2H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).