methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H28F3N3O4 — CID 90314079

IUPACmethyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCn4nccc4C3)ccc21
InChIInChI=1S/C28H28F3N3O4/c1-36-27(35)12-17-16-37-26-13-19(2-3-20(17)26)38-25-7-5-21-22(25)4-6-24(28(29,30)31)23(21)15-33-10-11-34-18(14-33)8-9-32-34/h2-4,6,8-9,13,17,25H,5,7,10-12,14-16H2,1H3/t17-,25-/m1/s1
InChIKeyJEBOGOKSNRGUCI-CRICUBBOSA-N
MW527.54 g/mol
LogP5.02
Rot. Bonds6

About methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 90314079) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID90314079
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Namemethyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCn4nccc4C3)ccc21
InChIInChI=1S/C28H28F3N3O4/c1-36-27(35)12-17-16-37-26-13-19(2-3-20(17)26)38-25-7-5-21-22(25)4-6-24(28(29,30)31)23(21)15-33-10-11-34-18(14-33)8-9-32-34/h2-4,6,8-9,13,17,25H,5,7,10-12,14-16H2,1H3/t17-,25-/m1/s1
InChIKeyJEBOGOKSNRGUCI-CRICUBBOSA-N
XLogP5.02
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 90314079) is methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCn4nccc4C3)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is JEBOGOKSNRGUCI-CRICUBBOSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-36-27(35)12-17-16-37-26-13-19(2-3-20(17)26)38-25-7-5-21-22(25)4-6-24(28(29,30)31)23(21)15-33-10-11-34-18(14-33)8-9-32-34/h2-4,6,8-9,13,17,25H,5,7,10-12,14-16H2,1H3/t17-,25-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 527.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(1R)-4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 90314079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).