1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C39H50FN9O2 — CID 176719794

IUPAC1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CN(C3CC([C@H](C(C)C)N4CC5(CCN(c6ncnnc6Oc6ccc(F)cc6-c6cnc(C)nc6C6CC6)C5)C4)C3)CC2C1
InChIInChI=1S/C39H50FN9O2/c1-23(2)36(27-11-31(12-27)48-17-28-15-47(25(4)50)16-29(28)18-48)49-20-39(21-49)9-10-46(19-39)37-38(45-43-22-42-37)51-34-8-7-30(40)13-32(34)33-14-41-24(3)44-35(33)26-5-6-26/h7-8,13-14,22-23,26-29,31,36H,5-6,9-12,15-21H2,1-4H3/t27?,28?,29?,31?,36-/m0/s1
InChIKeyPORWORFFJZOUCI-KEAVUCCCSA-N
MW695.89 g/mol
LogP5.17
Rot. Bonds9

About 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 176719794) has the molecular formula C39H50FN9O2 and a molecular weight of 695.89 g/mol. Its IUPAC name is 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID176719794
Molecular FormulaC39H50FN9O2
Molecular Weight695.89 g/mol
Exact Mass695.41
IUPAC Name1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CN(C3CC([C@H](C(C)C)N4CC5(CCN(c6ncnnc6Oc6ccc(F)cc6-c6cnc(C)nc6C6CC6)C5)C4)C3)CC2C1
InChIInChI=1S/C39H50FN9O2/c1-23(2)36(27-11-31(12-27)48-17-28-15-47(25(4)50)16-29(28)18-48)49-20-39(21-49)9-10-46(19-39)37-38(45-43-22-42-37)51-34-8-7-30(40)13-32(34)33-14-41-24(3)44-35(33)26-5-6-26/h7-8,13-14,22-23,26-29,31,36H,5-6,9-12,15-21H2,1-4H3/t27?,28?,29?,31?,36-/m0/s1
InChIKeyPORWORFFJZOUCI-KEAVUCCCSA-N
XLogP5.17
TPSA103.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 176719794) is 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(=O)N1CC2CN(C3CC([C@H](C(C)C)N4CC5(CCN(c6ncnnc6Oc6ccc(F)cc6-c6cnc(C)nc6C6CC6)C5)C4)C3)CC2C1.
What is the InChIKey of 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is PORWORFFJZOUCI-KEAVUCCCSA-N. The full InChI is InChI=1S/C39H50FN9O2/c1-23(2)36(27-11-31(12-27)48-17-28-15-47(25(4)50)16-29(28)18-48)49-20-39(21-49)9-10-46(19-39)37-38(45-43-22-42-37)51-34-8-7-30(40)13-32(34)33-14-41-24(3)44-35(33)26-5-6-26/h7-8,13-14,22-23,26-29,31,36H,5-6,9-12,15-21H2,1-4H3/t27?,28?,29?,31?,36-/m0/s1.
What are the key properties of 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 695.89 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(1S)-1-[7-[6-[2-(4-cyclopropyl-2-methylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 176719794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).