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

C23H23F6N3O5S — CID 155833065

IUPAC4-(pyridin-2-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.c1ccc(COC2CN(Cc3cccs3)Cc3cccn3C2)nc1
InChIInChI=1S/C19H21N3OS.2C2HF3O2/c1-2-8-20-16(5-1)15-23-18-12-21(14-19-7-4-10-24-19)11-17-6-3-9-22(17)13-18;2*3-2(4,5)1(6)7/h1-10,18H,11-15H2;2*(H,6,7)
InChIKeyDMQPXYZVUBCTDD-UHFFFAOYSA-N
MW567.51 g/mol
LogP4.81
Rot. Bonds5

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

4-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833065) has the molecular formula C23H23F6N3O5S and a molecular weight of 567.51 g/mol. Its IUPAC name is 4-(pyridin-2-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-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833065
Molecular FormulaC23H23F6N3O5S
Molecular Weight567.51 g/mol
Exact Mass567.13
IUPAC Name4-(pyridin-2-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.c1ccc(COC2CN(Cc3cccs3)Cc3cccn3C2)nc1
InChIInChI=1S/C19H21N3OS.2C2HF3O2/c1-2-8-20-16(5-1)15-23-18-12-21(14-19-7-4-10-24-19)11-17-6-3-9-22(17)13-18;2*3-2(4,5)1(6)7/h1-10,18H,11-15H2;2*(H,6,7)
InChIKeyDMQPXYZVUBCTDD-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-2-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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Related Compounds

CID 127023202
CID 127023202
CID 155824143
CID 155824143
CID 155825111
CID 155825111
CID 155826237
CID 155826237
CID 155827255
CID 155827255
CID 155827990
CID 155827990
CID 155828036
CID 155828036
CID 155828094
CID 155828094
CID 155829770
CID 155829770
CID 155831209
CID 155831209
CID 155832460
CID 155832460
CID 155832691
CID 155832691

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-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-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155833065) is 4-(pyridin-2-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-2-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-2-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.c1ccc(COC2CN(Cc3cccs3)Cc3cccn3C2)nc1.
What is the InChIKey of 4-(pyridin-2-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 DMQPXYZVUBCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS.2C2HF3O2/c1-2-8-20-16(5-1)15-23-18-12-21(14-19-7-4-10-24-19)11-17-6-3-9-22(17)13-18;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-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(pyridin-2-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-2-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 155833065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).