1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride

C40H40ClF9N8O6S — CID 158564344

About 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride

1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 158564344) has the molecular formula C40H40ClF9N8O6S and a molecular weight of 967.31 g/mol. Its IUPAC name is 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
• PubChem CID: 158564344
• Molecular Formula: C40H40ClF9N8O6S
• Molecular Weight: 967.31 g/mol
• Exact Mass: 966.23
• IUPAC Name: 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride
• SMILES: COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@H]1NCC[C@@H]1F.Cl
• InChI: InChI=1S/C23H21F5N4O4S.C17H18F4N4O2.ClH/c1-36-22-14(13-31(30-22)16-5-9-20(29-12-16)23(26,27)28)2-8-19(33)21-18(25)10-11-32(21)37(34,35)17-6-3-15(24)4-7-17;1-27-16-10(2-4-13(26)15-12(18)6-7-22-15)9-25(24-16)11-3-5-14(23-8-11)17(19,20)21;/h3-7,9,12-13,18,21H,2,8,10-11H2,1H3;3,5,8-9,12,15,22H,2,4,6-7H2,1H3;1H/t18-,21-;12-,15-;/m00./s1
• InChIKey: DEFONEMVGPIZAN-ZUAHOKCLSA-N
• XLogP: 6.66
• TPSA: 163.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.31
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?

The IUPAC name of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride (CID 158564344) is 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride.

What is the SMILES notation for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?

The canonical SMILES for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@H]1NCC[C@@H]1F.Cl.

What is the InChIKey of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?

The InChIKey is DEFONEMVGPIZAN-ZUAHOKCLSA-N. The full InChI is InChI=1S/C23H21F5N4O4S.C17H18F4N4O2.ClH/c1-36-22-14(13-31(30-22)16-5-9-20(29-12-16)23(26,27)28)2-8-19(33)21-18(25)10-11-32(21)37(34,35)17-6-3-15(24)4-7-17;1-27-16-10(2-4-13(26)15-12(18)6-7-22-15)9-25(24-16)11-3-5-14(23-8-11)17(19,20)21;/h3-7,9,12-13,18,21H,2,8,10-11H2,1H3;3,5,8-9,12,15,22H,2,4,6-7H2,1H3;1H/t18-,21-;12-,15-;/m00./s1.

What are the key properties of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride?

1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 967.31 g/mol, XLogP of 6.66, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 158564344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).