[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

C97H121F9N14O9S — CID 158426809

IUPAC[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCC(=O)c1cc2n(c1)CC(C)(C)NC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C2CC2)cc1.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)NC(C)C.O=C(c1cccc2cccnc12)N1CCC2(CC1)NCCn1c(C(F)(F)F)ccc12.[H][H].[H][H]
InChIInChI=1S/C26H35N3O3.C25H30F3N3O2.C24H31F3N4O3S.C22H21F3N4O.2H2/c1-17(2)32-22-8-7-20(13-18(22)3)24(31)28-11-9-26(10-12-28)23-14-21(19(4)30)15-29(23)16-25(5,6)27-26;1-23(2,33)18-5-3-17(4-6-18)22(32)29-13-11-24(12-14-29)20-9-10-21(25(26,27)28)30(20)15-16-31(24)19-7-8-19;1-16(2)28-35(33,34)19-6-5-18(15-17(19)3)22(32)30-11-9-23(10-12-30)20-7-8-21(24(25,26)27)31(20)14-13-29(23)4;23-22(24,25)18-7-6-17-21(27-11-14-29(17)18)8-12-28(13-9-21)20(30)16-5-1-3-15-4-2-10-26-19(15)16;;/h7-8,13-15,17,27H,9-12,16H2,1-6H3;3-6,9-10,19,33H,7-8,11-16H2,1-2H3;5-8,15-16,28H,9-14H2,1-4H3;1-7,10,27H,8-9,11-14H2;2*1H
InChIKeyHBDOGFDJKFRWAG-UHFFFAOYSA-N
MW1830.17 g/mol
LogP16.50
Rot. Bonds12

About [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (PubChem CID 158426809) has the molecular formula C97H121F9N14O9S and a molecular weight of 1830.17 g/mol. Its IUPAC name is [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
PubChem CID158426809
Molecular FormulaC97H121F9N14O9S
Molecular Weight1830.17 g/mol
Exact Mass1828.90
IUPAC Name[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCC(=O)c1cc2n(c1)CC(C)(C)NC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C2CC2)cc1.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)NC(C)C.O=C(c1cccc2cccnc12)N1CCC2(CC1)NCCn1c(C(F)(F)F)ccc12.[H][H].[H][H]
InChIInChI=1S/C26H35N3O3.C25H30F3N3O2.C24H31F3N4O3S.C22H21F3N4O.2H2/c1-17(2)32-22-8-7-20(13-18(22)3)24(31)28-11-9-26(10-12-28)23-14-21(19(4)30)15-29(23)16-25(5,6)27-26;1-23(2,33)18-5-3-17(4-6-18)22(32)29-13-11-24(12-14-29)20-9-10-21(25(26,27)28)30(20)15-16-31(24)19-7-8-19;1-16(2)28-35(33,34)19-6-5-18(15-17(19)3)22(32)30-11-9-23(10-12-30)20-7-8-21(24(25,26)27)31(20)14-13-29(23)4;23-22(24,25)18-7-6-17-21(27-11-14-29(17)18)8-12-28(13-9-21)20(30)16-5-1-3-15-4-2-10-26-19(15)16;;/h7-8,13-15,17,27H,9-12,16H2,1-6H3;3-6,9-10,19,33H,7-8,11-16H2,1-2H3;5-8,15-16,28H,9-14H2,1-4H3;1-7,10,27H,8-9,11-14H2;2*1H
InChIKeyHBDOGFDJKFRWAG-UHFFFAOYSA-N
XLogP16.50
TPSA237.09 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.17
LogP ≤ 516.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (CID 158426809) is [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is CC(=O)c1cc2n(c1)CC(C)(C)NC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C2CC2)cc1.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)NC(C)C.O=C(c1cccc2cccnc12)N1CCC2(CC1)NCCn1c(C(F)(F)F)ccc12.[H][H].[H][H].
What is the InChIKey of [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The InChIKey is HBDOGFDJKFRWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.C25H30F3N3O2.C24H31F3N4O3S.C22H21F3N4O.2H2/c1-17(2)32-22-8-7-20(13-18(22)3)24(31)28-11-9-26(10-12-28)23-14-21(19(4)30)15-29(23)16-25(5,6)27-26;1-23(2,33)18-5-3-17(4-6-18)22(32)29-13-11-24(12-14-29)20-9-10-21(25(26,27)28)30(20)15-16-31(24)19-7-8-19;1-16(2)28-35(33,34)19-6-5-18(15-17(19)3)22(32)30-11-9-23(10-12-30)20-7-8-21(24(25,26)27)31(20)14-13-29(23)4;23-22(24,25)18-7-6-17-21(27-11-14-29(17)18)8-12-28(13-9-21)20(30)16-5-1-3-15-4-2-10-26-19(15)16;;/h7-8,13-15,17,27H,9-12,16H2,1-6H3;3-6,9-10,19,33H,7-8,11-16H2,1-2H3;5-8,15-16,28H,9-14H2,1-4H3;1-7,10,27H,8-9,11-14H2;2*1H.
What are the key properties of [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
[2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone has a molecular weight of 1830.17 g/mol, XLogP of 16.50, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-[4-(2-hydroxypropan-2-yl)phenyl]methanone;1-[3,3-dimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[2,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide;molecular hydrogen;quinolin-8-yl-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 158426809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).