5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O7S — CID 155831787

IUPAC5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)CCN1Cc2ccnn2CC(OCc2cccc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3S.2C2HF3O2/c1-3-26(23,24)10-9-21-11-17-7-8-19-22(17)13-18(12-21)25-14-16-6-4-5-15(2)20-16;2*3-2(4,5)1(6)7/h4-8,18H,3,9-14H2,1-2H3;2*(H,6,7)
InChIKeyCJXRLIPUKFUMIZ-UHFFFAOYSA-N
MW606.54 g/mol
LogP2.69
Rot. Bonds7

About 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831787) has the molecular formula C22H28F6N4O7S and a molecular weight of 606.54 g/mol. Its IUPAC name is 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831787
Molecular FormulaC22H28F6N4O7S
Molecular Weight606.54 g/mol
Exact Mass606.16
IUPAC Name5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)CCN1Cc2ccnn2CC(OCc2cccc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O3S.2C2HF3O2/c1-3-26(23,24)10-9-21-11-17-7-8-19-22(17)13-18(12-21)25-14-16-6-4-5-15(2)20-16;2*3-2(4,5)1(6)7/h4-8,18H,3,9-14H2,1-2H3;2*(H,6,7)
InChIKeyCJXRLIPUKFUMIZ-UHFFFAOYSA-N
XLogP2.69
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155831787) is 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)CCN1Cc2ccnn2CC(OCc2cccc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CJXRLIPUKFUMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.2C2HF3O2/c1-3-26(23,24)10-9-21-11-17-7-8-19-22(17)13-18(12-21)25-14-16-6-4-5-15(2)20-16;2*3-2(4,5)1(6)7/h4-8,18H,3,9-14H2,1-2H3;2*(H,6,7).
What are the key properties of 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 606.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).