N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

C23H26F9N5O8 — CID 118747202

IUPACN-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCOCCNC(=O)C1CN(Cc2cccnc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.3C2HF3O2/c1-24-8-7-19-17(23)15-11-21(10-14-3-2-5-18-9-14)13-16-4-6-20-22(16)12-15;3*3-2(4,5)1(6)7/h2-6,9,15H,7-8,10-13H2,1H3,(H,19,23);3*(H,6,7)
InChIKeyRMXVATOGAKPVSP-UHFFFAOYSA-N
MW671.47 g/mol
LogP2.57
Rot. Bonds6

About N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747202) has the molecular formula C23H26F9N5O8 and a molecular weight of 671.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747202
Molecular FormulaC23H26F9N5O8
Molecular Weight671.47 g/mol
Exact Mass671.16
IUPAC NameN-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCOCCNC(=O)C1CN(Cc2cccnc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.3C2HF3O2/c1-24-8-7-19-17(23)15-11-21(10-14-3-2-5-18-9-14)13-16-4-6-20-22(16)12-15;3*3-2(4,5)1(6)7/h2-6,9,15H,7-8,10-13H2,1H3,(H,19,23);3*(H,6,7)
InChIKeyRMXVATOGAKPVSP-UHFFFAOYSA-N
XLogP2.57
TPSA184.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.47
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

CID 118744355
CID 118744355
CID 118746698
CID 118746698
CID 118747075
CID 118747075
CID 118747203
CID 118747203
CID 118747205
CID 118747205
CID 53165202
CID 53165202
CID 99948477
CID 99948477
CID 118744354
CID 118744354
CID 118746455
CID 118746455
CID 118746697
CID 118746697
CID 118747074
CID 118747074
CID 118747204
CID 118747204

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 118747202) is N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is COCCNC(=O)C1CN(Cc2cccnc2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RMXVATOGAKPVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.3C2HF3O2/c1-24-8-7-19-17(23)15-11-21(10-14-3-2-5-18-9-14)13-16-4-6-20-22(16)12-15;3*3-2(4,5)1(6)7/h2-6,9,15H,7-8,10-13H2,1H3,(H,19,23);3*(H,6,7).
What are the key properties of N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid)?
N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 671.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).