5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5 — CID 155833293

IUPAC5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COC2CN(CC3CCCC3)Cc3ccnn3C2)ccn1
InChIInChI=1S/C19H26N4O.2C2HF3O2/c1-2-4-16(3-1)11-22-12-18-7-10-21-23(18)14-19(13-22)24-15-17-5-8-20-9-6-17;2*3-2(4,5)1(6)7/h5-10,16,19H,1-4,11-15H2;2*(H,6,7)
InChIKeyRNTJGJHNOBZTED-UHFFFAOYSA-N
MW554.49 g/mol
LogP4.14
Rot. Bonds5

About 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833293) has the molecular formula C23H28F6N4O5 and a molecular weight of 554.49 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833293
Molecular FormulaC23H28F6N4O5
Molecular Weight554.49 g/mol
Exact Mass554.20
IUPAC Name5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COC2CN(CC3CCCC3)Cc3ccnn3C2)ccn1
InChIInChI=1S/C19H26N4O.2C2HF3O2/c1-2-4-16(3-1)11-22-12-18-7-10-21-23(18)14-19(13-22)24-15-17-5-8-20-9-6-17;2*3-2(4,5)1(6)7/h5-10,16,19H,1-4,11-15H2;2*(H,6,7)
InChIKeyRNTJGJHNOBZTED-UHFFFAOYSA-N
XLogP4.14
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155833293) is 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COC2CN(CC3CCCC3)Cc3ccnn3C2)ccn1.
What is the InChIKey of 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RNTJGJHNOBZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.2C2HF3O2/c1-2-4-16(3-1)11-22-12-18-7-10-21-23(18)14-19(13-22)24-15-17-5-8-20-9-6-17;2*3-2(4,5)1(6)7/h5-10,16,19H,1-4,11-15H2;2*(H,6,7).
What are the key properties of 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).