[(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone

C21H22F4N4O2 — CID 162738908

IUPAC[(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1C[C@@H]2CCc3cn[nH]c3[C@@H]2C1
InChIInChI=1S/C21H22F4N4O2/c22-18-5-15(21(23,24)25)4-3-14(18)11-31-16-8-29(9-16)20(30)28-7-13-2-1-12-6-26-27-19(12)17(13)10-28/h3-6,13,16-17H,1-2,7-11H2,(H,26,27)/t13-,17+/m0/s1
InChIKeyXUEDJLJUDJCFBM-SUMWQHHRSA-N
MW438.43 g/mol
LogP3.55
Rot. Bonds3

About [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone

[(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 162738908) has the molecular formula C21H22F4N4O2 and a molecular weight of 438.43 g/mol. Its IUPAC name is [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
PubChem CID162738908
Molecular FormulaC21H22F4N4O2
Molecular Weight438.43 g/mol
Exact Mass438.17
IUPAC Name[(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1C[C@@H]2CCc3cn[nH]c3[C@@H]2C1
InChIInChI=1S/C21H22F4N4O2/c22-18-5-15(21(23,24)25)4-3-14(18)11-31-16-8-29(9-16)20(30)28-7-13-2-1-12-6-26-27-19(12)17(13)10-28/h3-6,13,16-17H,1-2,7-11H2,(H,26,27)/t13-,17+/m0/s1
InChIKeyXUEDJLJUDJCFBM-SUMWQHHRSA-N
XLogP3.55
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The IUPAC name of [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone (CID 162738908) is [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1C[C@@H]2CCc3cn[nH]c3[C@@H]2C1.
What is the InChIKey of [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
The InChIKey is XUEDJLJUDJCFBM-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H22F4N4O2/c22-18-5-15(21(23,24)25)4-3-14(18)11-31-16-8-29(9-16)20(30)28-7-13-2-1-12-6-26-27-19(12)17(13)10-28/h3-6,13,16-17H,1-2,7-11H2,(H,26,27)/t13-,17+/m0/s1.
What are the key properties of [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone?
[(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 438.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-4,5,5a,6,8,8a-hexahydro-1H-pyrrolo[3,4-g]indazol-7-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 162738908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).