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

C19H26F3N5O4S — CID 118742650

IUPAC3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCC2(CC1)CCn1c(-c3cnn(C)c3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2S.C2HF3O2/c1-3-10-25(23,24)21-7-4-17(5-8-21)6-9-22-15(12-18-16(17)22)14-11-19-20(2)13-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyCTCGVCJDBSUKPS-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.39
Rot. Bonds4

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

3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 118742650) has the molecular formula C19H26F3N5O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID118742650
Molecular FormulaC19H26F3N5O4S
Molecular Weight477.51 g/mol
Exact Mass477.17
IUPAC Name3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CCC2(CC1)CCn1c(-c3cnn(C)c3)cnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2S.C2HF3O2/c1-3-10-25(23,24)21-7-4-17(5-8-21)6-9-22-15(12-18-16(17)22)14-11-19-20(2)13-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyCTCGVCJDBSUKPS-UHFFFAOYSA-N
XLogP2.39
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.39
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
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
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
N-[[3-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155860883
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid (CID 118742650) is 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CCC2(CC1)CCn1c(-c3cnn(C)c3)cnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is CTCGVCJDBSUKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S.C2HF3O2/c1-3-10-25(23,24)21-7-4-17(5-8-21)6-9-22-15(12-18-16(17)22)14-11-19-20(2)13-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid?
3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 477.51 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1'-propylsulfonylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).