(3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen

C₄₇H₆₁F₄N₇O₅ — CID 157050940

About (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen

(3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen (PubChem CID 157050940) has the molecular formula C₄₇H₆₁F₄N₇O₅ and a molecular weight of 880.04 g/mol. Its IUPAC name is (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen
• PubChem CID: 157050940
• Molecular Formula: C₄₇H₆₁F₄N₇O₅
• Molecular Weight: 880.04 g/mol
• Exact Mass: 879.47
• IUPAC Name: (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen
• SMILES: CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OC(C)C)c(C)n2)CC1.CC1Cn2c(C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(OC(C)C)c(F)c3)CC2)N1.[H][H]
• InChI: InChI=1S/C24H32N4O3.C23H27F4N3O2.H2/c1-16(2)31-21-8-6-19(25-17(21)3)23(30)27-12-10-24(11-13-27)22-9-7-20(18(4)29)28(22)15-14-26(24)5;1-14(2)32-18-5-4-16(12-17(18)24)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h6-9,16H,10-15H2,1-5H3;4-7,12,14-15,28H,8-11,13H2,1-3H3;1H
• InChIKey: AAEVJGAAVCDKBH-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 114.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.04
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?

The IUPAC name of (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen (CID 157050940) is (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen.

What is the SMILES notation for (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?

The canonical SMILES for (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen is CC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(OC(C)C)c(C)n2)CC1.CC1Cn2c(C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(OC(C)C)c(F)c3)CC2)N1.[H][H].

What is the InChIKey of (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?

The InChIKey is AAEVJGAAVCDKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.C23H27F4N3O2.H2/c1-16(2)31-21-8-6-19(25-17(21)3)23(30)27-12-10-24(11-13-27)22-9-7-20(18(4)29)28(22)15-14-26(24)5;1-14(2)32-18-5-4-16(12-17(18)24)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h6-9,16H,10-15H2,1-5H3;4-7,12,14-15,28H,8-11,13H2,1-3H3;1H.

What are the key properties of (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen?

(3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen has a molecular weight of 880.04 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[2-methyl-1'-(6-methyl-5-propan-2-yloxypyridine-2-carbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 157050940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157050940 — identifiers, structure, computed properties (public domain)

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