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

C22H30F3N5O4 — CID 155830408

IUPAC2-[[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
SMILESCc1cc(CN2Cc3cccn3CC(OCC(=O)N3CCCC3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-16-10-18(22(2)21-16)12-23-11-17-6-5-9-25(17)14-19(13-23)27-15-20(26)24-7-3-4-8-24;3-2(4,5)1(6)7/h5-6,9-10,19H,3-4,7-8,11-15H2,1-2H3;(H,6,7)
InChIKeyOOFCYVIYOZWAPS-UHFFFAOYSA-N
MW485.51 g/mol
LogP2.19
Rot. Bonds5

About 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

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 (PubChem CID 155830408) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID155830408
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name2-[[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
SMILESCc1cc(CN2Cc3cccn3CC(OCC(=O)N3CCCC3)C2)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-16-10-18(22(2)21-16)12-23-11-17-6-5-9-25(17)14-19(13-23)27-15-20(26)24-7-3-4-8-24;3-2(4,5)1(6)7/h5-6,9-10,19H,3-4,7-8,11-15H2,1-2H3;(H,6,7)
InChIKeyOOFCYVIYOZWAPS-UHFFFAOYSA-N
XLogP2.19
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-(1-Methylpyrazol-4-yl)-8-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 118745182
[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
2-Cyclopentyloxy-1-[7-(pyridin-2-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824025
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
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
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
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
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
2-[(2-cyclobutyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl)oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843487
[(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
2-[[2-(Cyclopropylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155848002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN2Cc3cccn3CC(OCC(=O)N3CCCC3)C2)n(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is OOFCYVIYOZWAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C2HF3O2/c1-16-10-18(22(2)21-16)12-23-11-17-6-5-9-25(17)14-19(13-23)27-15-20(26)24-7-3-4-8-24;3-2(4,5)1(6)7/h5-6,9-10,19H,3-4,7-8,11-15H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 485.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155830408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).