6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole

C52H52F2N12O3S2 — CID 167673298

About 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole

6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 167673298) has the molecular formula C52H52F2N12O3S2 and a molecular weight of 995.20 g/mol. Its IUPAC name is 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole
• PubChem CID: 167673298
• Molecular Formula: C52H52F2N12O3S2
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.37
• IUPAC Name: 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole
• SMILES: C.C.O=C(O)c1c(-c2ccc(F)cc2)nc2scnn12.O=C(c1c(-c2ccc(F)cc2)nc2scnn12)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.c1ccc(-c2ccn(C[C@@H]3CCCN3)n2)cc1
• InChI: InChI=1S/C25H21FN6OS.C14H17N3.C11H6FN3O2S.2CH4/c26-19-10-8-18(9-11-19)22-23(32-25(28-22)34-16-27-32)24(33)31-13-4-7-20(31)15-30-14-12-21(29-30)17-5-2-1-3-6-17;1-2-5-12(6-3-1)14-8-10-17(16-14)11-13-7-4-9-15-13;12-7-3-1-6(2-4-7)8-9(10(16)17)15-11(14-8)18-5-13-15;;/h1-3,5-6,8-12,14,16,20H,4,7,13,15H2;1-3,5-6,8,10,13,15H,4,7,9,11H2;1-5H,(H,16,17);2*1H4/t20-;13-;;;/m00.../s1
• InChIKey: ULFBGLXFYUDJGV-TWFWTTQGSA-N
• XLogP: 10.63
• TPSA: 165.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?

The IUPAC name of 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole (CID 167673298) is 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole.

What is the SMILES notation for 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?

The canonical SMILES for 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole is C.C.O=C(O)c1c(-c2ccc(F)cc2)nc2scnn12.O=C(c1c(-c2ccc(F)cc2)nc2scnn12)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.c1ccc(-c2ccn(C[C@@H]3CCCN3)n2)cc1.

What is the InChIKey of 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?

The InChIKey is ULFBGLXFYUDJGV-TWFWTTQGSA-N. The full InChI is InChI=1S/C25H21FN6OS.C14H17N3.C11H6FN3O2S.2CH4/c26-19-10-8-18(9-11-19)22-23(32-25(28-22)34-16-27-32)24(33)31-13-4-7-20(31)15-30-14-12-21(29-30)17-5-2-1-3-6-17;1-2-5-12(6-3-1)14-8-10-17(16-14)11-13-7-4-9-15-13;12-7-3-1-6(2-4-7)8-9(10(16)17)15-11(14-8)18-5-13-15;;/h1-3,5-6,8-12,14,16,20H,4,7,13,15H2;1-3,5-6,8,10,13,15H,4,7,9,11H2;1-5H,(H,16,17);2*1H4/t20-;13-;;;/m00.../s1.

What are the key properties of 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole?

6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 995.20 g/mol, XLogP of 10.63, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carboxylic acid;[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 167673298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).