5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C27H27F3N6O3 — CID 154826077

IUPAC5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3C2COc2cccc(C(=O)N3CCn4nccc4C3)c2)C1C(F)(F)F
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)24-22(13-31-33-25(24)37)35-14-18-4-1-2-7-21(18)23(35)16-39-20-6-3-5-17(12-20)26(38)34-10-11-36-19(15-34)8-9-32-36/h1-9,12,22-24,31H,10-11,13-16H2,(H,33,37)
InChIKeyTYGJSOQBFLMISG-UHFFFAOYSA-N
MW540.55 g/mol
LogP2.66
Rot. Bonds5

About 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826077) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826077
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3C2COc2cccc(C(=O)N3CCn4nccc4C3)c2)C1C(F)(F)F
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)24-22(13-31-33-25(24)37)35-14-18-4-1-2-7-21(18)23(35)16-39-20-6-3-5-17(12-20)26(38)34-10-11-36-19(15-34)8-9-32-36/h1-9,12,22-24,31H,10-11,13-16H2,(H,33,37)
InChIKeyTYGJSOQBFLMISG-UHFFFAOYSA-N
XLogP2.66
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154826077) is 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3ccccc3C2COc2cccc(C(=O)N3CCn4nccc4C3)c2)C1C(F)(F)F.
What is the InChIKey of 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is TYGJSOQBFLMISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c28-27(29,30)24-22(13-31-33-25(24)37)35-14-18-4-1-2-7-21(18)23(35)16-39-20-6-3-5-17(12-20)26(38)34-10-11-36-19(15-34)8-9-32-36/h1-9,12,22-24,31H,10-11,13-16H2,(H,33,37).
What are the key properties of 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 540.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).