2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C22H30F3N5O4 — CID 155830999

IUPAC2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2Cc3cccn3CC(OCC(=O)N3CCCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-2-25-12-17(10-21-25)11-22-13-18-6-5-9-24(18)15-19(14-22)27-16-20(26)23-7-3-4-8-23;3-2(4,5)1(6)7/h5-6,9-10,12,19H,2-4,7-8,11,13-16H2,1H3;(H,6,7)
InChIKeyWOKKMJPJKLLHEN-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.36
Rot. Bonds6

About 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830999) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155830999
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCn1cc(CN2Cc3cccn3CC(OCC(=O)N3CCCC3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-2-25-12-17(10-21-25)11-22-13-18-6-5-9-24(18)15-19(14-22)27-16-20(26)23-7-3-4-8-23;3-2(4,5)1(6)7/h5-6,9-10,12,19H,2-4,7-8,11,13-16H2,1H3;(H,6,7)
InChIKeyWOKKMJPJKLLHEN-UHFFFAOYSA-N
XLogP2.36
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[7-[2-(Dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylpyrrol-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746051
N,N-dimethyl-2-[[5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155823530
N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155827076
7-(Cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828872
2-[[2-[(2,5-Dimethylpyrazol-3-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830408
2-[[2-[(1-Methylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830669
3-Methoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155832380
2-Ethoxy-1-[11-propan-2-yl-4-(pyridin-2-ylmethyl)-3,4,8,11-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2,5,12-tetraen-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832734
2-Cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833266
N,N-dimethyl-2-[(2-propan-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155836367
N,N-dimethyl-2-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155839102
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155847819

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155830999) is 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is CCn1cc(CN2Cc3cccn3CC(OCC(=O)N3CCCC3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WOKKMJPJKLLHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C2HF3O2/c1-2-25-12-17(10-21-25)11-22-13-18-6-5-9-24(18)15-19(14-22)27-16-20(26)23-7-3-4-8-23;3-2(4,5)1(6)7/h5-6,9-10,12,19H,2-4,7-8,11,13-16H2,1H3;(H,6,7).
What are the key properties of 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 485.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-ethylpyrazol-4-yl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).