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

C40H36ClF9N8O4S — CID 157312343

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F5N4O3S.C17H16F4N4O.ClH/c24-15-2-5-18(6-3-15)36(34,35)32-12-16(25)9-20(32)21(33)7-4-17-10-19(31-13-30-17)14-1-8-22(29-11-14)23(26,27)28;18-11-5-14(22-8-11)15(26)3-2-12-6-13(25-9-24-12)10-1-4-16(23-7-10)17(19,20)21;/h1-3,5-6,8,10-11,13,16,20H,4,7,9,12H2;1,4,6-7,9,11,14,22H,2-3,5,8H2;1H/t16-,20+;11-,14+;/m11./s1
InChIKeyFXMJXEIBKNJBGS-WTHJNSCUSA-N
MW931.28 g/mol
LogP7.18
Rot. Bonds12

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (PubChem CID 157312343) has the molecular formula C40H36ClF9N8O4S and a molecular weight of 931.28 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
PubChem CID157312343
Molecular FormulaC40H36ClF9N8O4S
Molecular Weight931.28 g/mol
Exact Mass930.21
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19F5N4O3S.C17H16F4N4O.ClH/c24-15-2-5-18(6-3-15)36(34,35)32-12-16(25)9-20(32)21(33)7-4-17-10-19(31-13-30-17)14-1-8-22(29-11-14)23(26,27)28;18-11-5-14(22-8-11)15(26)3-2-12-6-13(25-9-24-12)10-1-4-16(23-7-10)17(19,20)21;/h1-3,5-6,8,10-11,13,16,20H,4,7,9,12H2;1,4,6-7,9,11,14,22H,2-3,5,8H2;1H/t16-,20+;11-,14+;/m11./s1
InChIKeyFXMJXEIBKNJBGS-WTHJNSCUSA-N
XLogP7.18
TPSA160.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.28
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

1-[(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 157347425
3-[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 152810061
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 147370771
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methanamine
CID 161179304
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
CID 159613368
1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 149276664
4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 162075117
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethylsulfanyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 161182756
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
CID 147078179
1-[(2S)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]propan-1-one
CID 158342543
1-[(2S,4R)-4-(fluoromethyl)-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 159941530
1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 160986541

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride (CID 157312343) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is Cl.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
The InChIKey is FXMJXEIBKNJBGS-WTHJNSCUSA-N. The full InChI is InChI=1S/C23H19F5N4O3S.C17H16F4N4O.ClH/c24-15-2-5-18(6-3-15)36(34,35)32-12-16(25)9-20(32)21(33)7-4-17-10-19(31-13-30-17)14-1-8-22(29-11-14)23(26,27)28;18-11-5-14(22-8-11)15(26)3-2-12-6-13(25-9-24-12)10-1-4-16(23-7-10)17(19,20)21;/h1-3,5-6,8,10-11,13,16,20H,4,7,9,12H2;1,4,6-7,9,11,14,22H,2-3,5,8H2;1H/t16-,20+;11-,14+;/m11./s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 931.28 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 157312343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).