1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride

C42H36ClF11N6O4S — CID 158408658

IUPAC1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@H]1NCC[C@@H]1F
InChIInChI=1S/C24H19F6N3O3S.C18H16F5N3O.ClH/c25-15-3-5-16(6-4-15)37(35,36)33-10-9-19(27)23(33)21(34)8-2-14-1-7-18(26)17(11-14)20-12-32-22(13-31-20)24(28,29)30;19-12-3-1-10(2-4-15(27)17-13(20)5-6-24-17)7-11(12)14-8-26-16(9-25-14)18(21,22)23;/h1,3-7,11-13,19,23H,2,8-10H2;1,3,7-9,13,17,24H,2,4-6H2;1H/t19-,23-;13-,17-;/m00./s1
InChIKeySTJQVDVFEAMSHZ-SPVHDZKUSA-N
MW965.29 g/mol
LogP8.67
Rot. Bonds12

About 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride

1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride (PubChem CID 158408658) has the molecular formula C42H36ClF11N6O4S and a molecular weight of 965.29 g/mol. Its IUPAC name is 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride
PubChem CID158408658
Molecular FormulaC42H36ClF11N6O4S
Molecular Weight965.29 g/mol
Exact Mass964.20
IUPAC Name1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@H]1NCC[C@@H]1F
InChIInChI=1S/C24H19F6N3O3S.C18H16F5N3O.ClH/c25-15-3-5-16(6-4-15)37(35,36)33-10-9-19(27)23(33)21(34)8-2-14-1-7-18(26)17(11-14)20-12-32-22(13-31-20)24(28,29)30;19-12-3-1-10(2-4-15(27)17-13(20)5-6-24-17)7-11(12)14-8-26-16(9-25-14)18(21,22)23;/h1,3-7,11-13,19,23H,2,8-10H2;1,3,7-9,13,17,24H,2,4-6H2;1H/t19-,23-;13-,17-;/m00./s1
InChIKeySTJQVDVFEAMSHZ-SPVHDZKUSA-N
XLogP8.67
TPSA135.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.29
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride (CID 158408658) is 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride is Cl.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1ccc(F)c(-c2cnc(C(F)(F)F)cn2)c1)[C@H]1NCC[C@@H]1F.
What is the InChIKey of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride?
The InChIKey is STJQVDVFEAMSHZ-SPVHDZKUSA-N. The full InChI is InChI=1S/C24H19F6N3O3S.C18H16F5N3O.ClH/c25-15-3-5-16(6-4-15)37(35,36)33-10-9-19(27)23(33)21(34)8-2-14-1-7-18(26)17(11-14)20-12-32-22(13-31-20)24(28,29)30;19-12-3-1-10(2-4-15(27)17-13(20)5-6-24-17)7-11(12)14-8-26-16(9-25-14)18(21,22)23;/h1,3-7,11-13,19,23H,2,8-10H2;1,3,7-9,13,17,24H,2,4-6H2;1H/t19-,23-;13-,17-;/m00./s1.
What are the key properties of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride?
1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride has a molecular weight of 965.29 g/mol, XLogP of 8.67, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[4-fluoro-3-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158408658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).