[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane

C19H33F3N4O2 — CID 162271512

IUPAC[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane
SMILESC.CC.Cc1cc(C(=O)N2CC3CN[C@H]([C@@](C)(O)C(F)(F)F)[C@@H]3[C@@H](C)C2)n[nH]1
InChIInChI=1S/C16H23F3N4O2.C2H6.CH4/c1-8-6-23(14(24)11-4-9(2)21-22-11)7-10-5-20-13(12(8)10)15(3,25)16(17,18)19;1-2;/h4,8,10,12-13,20,25H,5-7H2,1-3H3,(H,21,22);1-2H3;1H4/t8-,10?,12+,13-,15+;;/m0../s1
InChIKeyRQTKEGJVHVOOSH-MMMKIUNBSA-N
MW406.49 g/mol
LogP2.99
Rot. Bonds2

About [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane

[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane (PubChem CID 162271512) has the molecular formula C19H33F3N4O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane.

Molecular Properties

Compound Name[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane
PubChem CID162271512
Molecular FormulaC19H33F3N4O2
Molecular Weight406.49 g/mol
Exact Mass406.26
IUPAC Name[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane
SMILESC.CC.Cc1cc(C(=O)N2CC3CN[C@H]([C@@](C)(O)C(F)(F)F)[C@@H]3[C@@H](C)C2)n[nH]1
InChIInChI=1S/C16H23F3N4O2.C2H6.CH4/c1-8-6-23(14(24)11-4-9(2)21-22-11)7-10-5-20-13(12(8)10)15(3,25)16(17,18)19;1-2;/h4,8,10,12-13,20,25H,5-7H2,1-3H3,(H,21,22);1-2H3;1H4/t8-,10?,12+,13-,15+;;/m0../s1
InChIKeyRQTKEGJVHVOOSH-MMMKIUNBSA-N
XLogP2.99
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane?
The IUPAC name of [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane (CID 162271512) is [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane.
What is the SMILES notation for [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane?
The canonical SMILES for [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane is C.CC.Cc1cc(C(=O)N2CC3CN[C@H]([C@@](C)(O)C(F)(F)F)[C@@H]3[C@@H](C)C2)n[nH]1.
What is the InChIKey of [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane?
The InChIKey is RQTKEGJVHVOOSH-MMMKIUNBSA-N. The full InChI is InChI=1S/C16H23F3N4O2.C2H6.CH4/c1-8-6-23(14(24)11-4-9(2)21-22-11)7-10-5-20-13(12(8)10)15(3,25)16(17,18)19;1-2;/h4,8,10,12-13,20,25H,5-7H2,1-3H3,(H,21,22);1-2H3;1H4/t8-,10?,12+,13-,15+;;/m0../s1.
What are the key properties of [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane?
[(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane has a molecular weight of 406.49 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,7aR)-7-methyl-1-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;ethane;methane is sourced from PubChem (CID 162271512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).