(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

C46H40F10N8O7S4 — CID 161182756

IUPAC(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
SMILESNCc1cc(-c2ccc(SC(F)(F)F)nc2)ncn1.O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S2.C11H9F3N4S.C11H11F2NO4S/c25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29;12-11(13,14)19-10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-4,6-9,12,14,17,22H,5,10-11,13H2;1-3,5-6H,4,15H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;8-,10+/m1.1/s1
InChIKeyUSRLESHEZPXIIG-SHHPWRAQSA-N
MW1135.12 g/mol
LogP8.82
Rot. Bonds14

About (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

(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 (PubChem CID 161182756) has the molecular formula C46H40F10N8O7S4 and a molecular weight of 1135.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161182756
Molecular FormulaC46H40F10N8O7S4
Molecular Weight1135.12 g/mol
Exact Mass1134.17
IUPAC Name(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
SMILESNCc1cc(-c2ccc(SC(F)(F)F)nc2)ncn1.O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F5N3O3S2.C11H9F3N4S.C11H11F2NO4S/c25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29;12-11(13,14)19-10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-4,6-9,12,14,17,22H,5,10-11,13H2;1-3,5-6H,4,15H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;8-,10+/m1.1/s1
InChIKeyUSRLESHEZPXIIG-SHHPWRAQSA-N
XLogP8.82
TPSA219.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.12
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCc1cc(-c2ccc(SC(F)(F)F)nc2)ncn1.O=C(CCc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is USRLESHEZPXIIG-SHHPWRAQSA-N. The full InChI is InChI=1S/C24H20F5N3O3S2.C11H9F3N4S.C11H11F2NO4S/c25-16-3-8-20(9-4-16)37(34,35)32-13-17(26)11-22(32)23(33)10-5-18-12-21(31-14-30-18)15-1-6-19(7-2-15)36-24(27,28)29;12-11(13,14)19-10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;12-7-1-3-9(4-2-7)19(17,18)14-6-8(13)5-10(14)11(15)16/h1-4,6-9,12,14,17,22H,5,10-11,13H2;1-3,5-6H,4,15H2;1-4,8,10H,5-6H2,(H,15,16)/t17-,22+;;8-,10+/m1.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1135.12 g/mol, XLogP of 8.82, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161182756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).