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)

C24H26F9N7O8S — CID 171672682

IUPAC1'-(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)
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CCn2c(-c4cnn(C)c4)cnc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7O2S.3C2HF3O2/c1-22-12-16(20-13-22)28(26,27)24-6-3-18(4-7-24)5-8-25-15(10-19-17(18)25)14-9-21-23(2)11-14;3*3-2(4,5)1(6)7/h9-13H,3-8H2,1-2H3;3*(H,6,7)
InChIKeyJWZXYIXIQGAIAY-UHFFFAOYSA-N
MW743.56 g/mol
LogP3.04
Rot. Bonds3

About 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)

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) (PubChem CID 171672682) has the molecular formula C24H26F9N7O8S and a molecular weight of 743.56 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1'-(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)
PubChem CID171672682
Molecular FormulaC24H26F9N7O8S
Molecular Weight743.56 g/mol
Exact Mass743.14
IUPAC Name1'-(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)
SMILESCn1cnc(S(=O)(=O)N2CCC3(CC2)CCn2c(-c4cnn(C)c4)cnc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7O2S.3C2HF3O2/c1-22-12-16(20-13-22)28(26,27)24-6-3-18(4-7-24)5-8-25-15(10-19-17(18)25)14-9-21-23(2)11-14;3*3-2(4,5)1(6)7/h9-13H,3-8H2,1-2H3;3*(H,6,7)
InChIKeyJWZXYIXIQGAIAY-UHFFFAOYSA-N
XLogP3.04
TPSA202.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cn1cnc(S(=O)(=O)N2CCC3(CC2)CCn2c(-c4cnn(C)c4)cnc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is JWZXYIXIQGAIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S.3C2HF3O2/c1-22-12-16(20-13-22)28(26,27)24-6-3-18(4-7-24)5-8-25-15(10-19-17(18)25)14-9-21-23(2)11-14;3*3-2(4,5)1(6)7/h9-13H,3-8H2,1-2H3;3*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 743.56 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 171672682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).