2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C20H22F7N5O6 — CID 155824890

IUPAC2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1Cc2ccnn2CC(Oc2ncccc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5O2.2C2HF3O2/c1-20(2)15(23)11-21-8-12-5-7-19-22(12)10-13(9-21)24-16-14(17)4-3-6-18-16;2*3-2(4,5)1(6)7/h3-7,13H,8-11H2,1-2H3;2*(H,6,7)
InChIKeyQGFZXZGQKPSDSA-UHFFFAOYSA-N
MW561.41 g/mol
LogP2.04
Rot. Bonds4

About 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824890) has the molecular formula C20H22F7N5O6 and a molecular weight of 561.41 g/mol. Its IUPAC name is 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824890
Molecular FormulaC20H22F7N5O6
Molecular Weight561.41 g/mol
Exact Mass561.15
IUPAC Name2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1Cc2ccnn2CC(Oc2ncccc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20FN5O2.2C2HF3O2/c1-20(2)15(23)11-21-8-12-5-7-19-22(12)10-13(9-21)24-16-14(17)4-3-6-18-16;2*3-2(4,5)1(6)7/h3-7,13H,8-11H2,1-2H3;2*(H,6,7)
InChIKeyQGFZXZGQKPSDSA-UHFFFAOYSA-N
XLogP2.04
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-(Pyridin-2-ylmethyl)-3-(pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745783
1-{4,4-Difluoro-2-[(pyridin-3-yloxy)methyl]pyrrolidin-1-YL}-2-(3-methyl-1H-pyrazol-1-YL)ethan-1-one
CID 124040310
2-(1H-pyrazol-1-yl)-1-(3-((6-(trifluoromethyl)pyridin-2-yl)oxy)azetidin-1-yl)ethanone
CID 122251963
(7S)-5-[(1-ethylpyrazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124230337
(7R)-5-[(1-ethylpyrazol-4-yl)methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124230338
[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 124239875
[(7R)-7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 124239876
(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124781770
(7R)-7-[(3-fluoro-2-pyridinyl)oxy]-5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 124781771
2-[(7R)-7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide
CID 124810011
2-[(7S)-7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide
CID 124810012
N-cyclopropyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(2-propan-2-yloxy-4-pyridinyl)methyl]acetamide
CID 126808546

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155824890) is 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1Cc2ccnn2CC(Oc2ncccc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QGFZXZGQKPSDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2.2C2HF3O2/c1-20(2)15(23)11-21-8-12-5-7-19-22(12)10-13(9-21)24-16-14(17)4-3-6-18-16;2*3-2(4,5)1(6)7/h3-7,13H,8-11H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3-fluoro-2-pyridinyl)oxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).