4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C23H23F6N3O5S — CID 155824143

IUPAC4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3cccn3CC(OCc3ccncc3)C2)c1
InChIInChI=1S/C19H21N3OS.2C2HF3O2/c1-3-17-11-21(14-19-4-2-10-24-19)12-18(13-22(17)9-1)23-15-16-5-7-20-8-6-16;2*3-2(4,5)1(6)7/h1-10,18H,11-15H2;2*(H,6,7)
InChIKeyBZZXIJLYVALINU-UHFFFAOYSA-N
MW567.51 g/mol
LogP4.81
Rot. Bonds5

About 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824143) has the molecular formula C23H23F6N3O5S and a molecular weight of 567.51 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824143
Molecular FormulaC23H23F6N3O5S
Molecular Weight567.51 g/mol
Exact Mass567.13
IUPAC Name4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2Cc3cccn3CC(OCc3ccncc3)C2)c1
InChIInChI=1S/C19H21N3OS.2C2HF3O2/c1-3-17-11-21(14-19-4-2-10-24-19)12-18(13-22(17)9-1)23-15-16-5-7-20-8-6-16;2*3-2(4,5)1(6)7/h1-10,18H,11-15H2;2*(H,6,7)
InChIKeyBZZXIJLYVALINU-UHFFFAOYSA-N
XLogP4.81
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-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 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155824143) is 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-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.c1csc(CN2Cc3cccn3CC(OCc3ccncc3)C2)c1.
What is the InChIKey of 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZZXIJLYVALINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS.2C2HF3O2/c1-3-17-11-21(14-19-4-2-10-24-19)12-18(13-22(17)9-1)23-15-16-5-7-20-8-6-16;2*3-2(4,5)1(6)7/h1-10,18H,11-15H2;2*(H,6,7).
What are the key properties of 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).