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

C54H55F3N10O3S2 — CID 167700329

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

6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride (PubChem CID 167700329) has the molecular formula C54H55F3N10O3S2 and a molecular weight of 1013.23 g/mol. Its IUPAC name is 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride.

Molecular Properties

• Compound Name: 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride
• PubChem CID: 167700329
• Molecular Formula: C54H55F3N10O3S2
• Molecular Weight: 1013.23 g/mol
• Exact Mass: 1012.39
• IUPAC Name: 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride
• SMILES: C.C.F.O=C(O)c1c(-c2ccccc2F)nc2sccn12.O=C(c1c(-c2ccccc2F)nc2sccn12)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.c1ccc(-c2ccn(C[C@@H]3CCCN3)n2)cc1
• InChI: InChI=1S/C26H22FN5OS.C14H17N3.C12H7FN2O2S.2CH4.FH/c27-21-11-5-4-10-20(21)23-24(32-15-16-34-26(32)28-23)25(33)31-13-6-9-19(31)17-30-14-12-22(29-30)18-7-2-1-3-8-18;1-2-5-12(6-3-1)14-8-10-17(16-14)11-13-7-4-9-15-13;13-8-4-2-1-3-7(8)9-10(11(16)17)15-5-6-18-12(15)14-9;;;/h1-5,7-8,10-12,14-16,19H,6,9,13,17H2;1-3,5-6,8,10,13,15H,4,7,9,11H2;1-6H,(H,16,17);2*1H4;1H/t19-;13-;;;;/m00..../s1
• InChIKey: YHBIGBUTRDOKRQ-DPJZPAQASA-N
• XLogP: 12.00
• TPSA: 139.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.23
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride (CID 167700329) is 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride.

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

The canonical SMILES for 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride is C.C.F.O=C(O)c1c(-c2ccccc2F)nc2sccn12.O=C(c1c(-c2ccccc2F)nc2sccn12)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.c1ccc(-c2ccn(C[C@@H]3CCCN3)n2)cc1.

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

The InChIKey is YHBIGBUTRDOKRQ-DPJZPAQASA-N. The full InChI is InChI=1S/C26H22FN5OS.C14H17N3.C12H7FN2O2S.2CH4.FH/c27-21-11-5-4-10-20(21)23-24(32-15-16-34-26(32)28-23)25(33)31-13-6-9-19(31)17-30-14-12-22(29-30)18-7-2-1-3-8-18;1-2-5-12(6-3-1)14-8-10-17(16-14)11-13-7-4-9-15-13;13-8-4-2-1-3-7(8)9-10(11(16)17)15-5-6-18-12(15)14-9;;;/h1-5,7-8,10-12,14-16,19H,6,9,13,17H2;1-3,5-6,8,10,13,15H,4,7,9,11H2;1-6H,(H,16,17);2*1H4;1H/t19-;13-;;;;/m00..../s1.

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

6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride has a molecular weight of 1013.23 g/mol, XLogP of 12.00, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid;[6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;methane;3-phenyl-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole;hydrofluoride is sourced from PubChem (CID 167700329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).