3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine

C23H21FN8O2S2 — CID 58873897

IUPAC3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCn1cc(-c2cnc3c(Nc4cc(C5CCN(S(=O)(=O)c6ccc(F)cc6)C5)ns4)nccn23)cn1
InChIInChI=1S/C23H21FN8O2S2/c1-30-13-16(11-27-30)20-12-26-23-22(25-7-9-32(20)23)28-21-10-19(29-35-21)15-6-8-31(14-15)36(33,34)18-4-2-17(24)3-5-18/h2-5,7,9-13,15H,6,8,14H2,1H3,(H,25,28)
InChIKeyDEDJFIZFTVQYSI-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.65
Rot. Bonds6

About 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine

3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (PubChem CID 58873897) has the molecular formula C23H21FN8O2S2 and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
PubChem CID58873897
Molecular FormulaC23H21FN8O2S2
Molecular Weight524.61 g/mol
Exact Mass524.12
IUPAC Name3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCn1cc(-c2cnc3c(Nc4cc(C5CCN(S(=O)(=O)c6ccc(F)cc6)C5)ns4)nccn23)cn1
InChIInChI=1S/C23H21FN8O2S2/c1-30-13-16(11-27-30)20-12-26-23-22(25-7-9-32(20)23)28-21-10-19(29-35-21)15-6-8-31(14-15)36(33,34)18-4-2-17(24)3-5-18/h2-5,7,9-13,15H,6,8,14H2,1H3,(H,25,28)
InChIKeyDEDJFIZFTVQYSI-UHFFFAOYSA-N
XLogP3.65
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (CID 58873897) is 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(=O)(=O)c6ccc(F)cc6)C5)ns4)nccn23)cn1.
What is the InChIKey of 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The InChIKey is DEDJFIZFTVQYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2S2/c1-30-13-16(11-27-30)20-12-26-23-22(25-7-9-32(20)23)28-21-10-19(29-35-21)15-6-8-31(14-15)36(33,34)18-4-2-17(24)3-5-18/h2-5,7,9-13,15H,6,8,14H2,1H3,(H,25,28).
What are the key properties of 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine has a molecular weight of 524.61 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 58873897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).