2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 155851269

IUPAC2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CN(c2ncccn2)Cc2ccnn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c24-16(21-8-1-2-9-21)13-25-15-11-22(17-18-5-3-6-19-17)10-14-4-7-20-23(14)12-15;3-2(4,5)1(6)7/h3-7,15H,1-2,8-13H2;(H,6,7)
InChIKeyAPALVXAWBUGZMV-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.33
Rot. Bonds4

About 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155851269) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155851269
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COC1CN(c2ncccn2)Cc2ccnn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c24-16(21-8-1-2-9-21)13-25-15-11-22(17-18-5-3-6-19-17)10-14-4-7-20-23(14)12-15;3-2(4,5)1(6)7/h3-7,15H,1-2,8-13H2;(H,6,7)
InChIKeyAPALVXAWBUGZMV-UHFFFAOYSA-N
XLogP1.33
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide
CID 134076165
2-[[(7S)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785827
2-[[(7R)-5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 124785828
2-[[5-(5-fluoropyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 133141297
2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-N,N-dimethylacetamide
CID 133141723
2-[[5-(5-Fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 133142807
7-Methoxy-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826039
2-Cyclopentyloxy-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155839461
7-(Cyclopropylmethoxymethyl)-5-(5-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155839950
2-Ethoxy-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155840033
7-(Cyclopropylmethoxy)-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155840922
2-[7-[2-(Pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155842725

Frequently Asked Questions

What is the IUPAC name of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155851269) is 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COC1CN(c2ncccn2)Cc2ccnn2C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is APALVXAWBUGZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c24-16(21-8-1-2-9-21)13-25-15-11-22(17-18-5-3-6-19-17)10-14-4-7-20-23(14)12-15;3-2(4,5)1(6)7/h3-7,15H,1-2,8-13H2;(H,6,7).
What are the key properties of 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).