1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid

C19H24F3N5O4S — CID 118742651

IUPAC1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)C3CC3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2S.C2HF3O2/c1-20-12-13(10-19-20)15-11-18-16-17(6-9-22(15)16)4-7-21(8-5-17)25(23,24)14-2-3-14;3-2(4,5)1(6)7/h10-12,14H,2-9H2,1H3;(H,6,7)
InChIKeyHOPQFPFONZOOBX-UHFFFAOYSA-N
MW475.49 g/mol
LogP2.15
Rot. Bonds3

About 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid

1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 118742651) has the molecular formula C19H24F3N5O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID118742651
Molecular FormulaC19H24F3N5O4S
Molecular Weight475.49 g/mol
Exact Mass475.15
IUPAC Name1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)C3CC3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2S.C2HF3O2/c1-20-12-13(10-19-20)15-11-18-16-17(6-9-22(15)16)4-7-21(8-5-17)25(23,24)14-2-3-14;3-2(4,5)1(6)7/h10-12,14H,2-9H2,1H3;(H,6,7)
InChIKeyHOPQFPFONZOOBX-UHFFFAOYSA-N
XLogP2.15
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1'-(2-Methylpropylsulfonyl)-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97401250
1'-Ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97401252
3-(1-Methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97506067
3-(1-Methylpyrazol-4-yl)-1'-methylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97506075
1'-Cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97506080
1'-Ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742645
3-(1-Methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
CID 118742650
1-[1'-Ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155838060
1-[1'-Cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155842231
1'-Cyclopropylsulfonyl-7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155857002
7-Ethyl-1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155869592
1'-(1-Methylimidazol-4-yl)sulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 171672682

Frequently Asked Questions

What is the IUPAC name of 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid (CID 118742651) is 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc3n2CCC32CCN(S(=O)(=O)C3CC3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is HOPQFPFONZOOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S.C2HF3O2/c1-20-12-13(10-19-20)15-11-18-16-17(6-9-22(15)16)4-7-21(8-5-17)25(23,24)14-2-3-14;3-2(4,5)1(6)7/h10-12,14H,2-9H2,1H3;(H,6,7).
What are the key properties of 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 475.49 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-cyclopropylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).