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

C36H28F10N6O3S — CID 161179304

IUPAC1-[(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
SMILESNCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1.O=C(CCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O3S.C12H9F4N3/c25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)14-1-7-19(20(27)9-14)24(28,29)30;13-10-3-7(1-2-9(10)12(14,15)16)11-4-8(5-17)18-6-19-11/h1-3,5-7,9,11,13,16,22H,4,8,10,12H2;1-4,6H,5,17H2/t16-,22+;/m1./s1
InChIKeyUSFQNGNHLCBSFX-DHIMAAOOSA-N
MW814.71 g/mol
LogP7.50
Rot. Bonds9

About 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

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 (PubChem CID 161179304) has the molecular formula C36H28F10N6O3S and a molecular weight of 814.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID161179304
Molecular FormulaC36H28F10N6O3S
Molecular Weight814.71 g/mol
Exact Mass814.18
IUPAC Name1-[(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
SMILESNCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1.O=C(CCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H19F6N3O3S.C12H9F4N3/c25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)14-1-7-19(20(27)9-14)24(28,29)30;13-10-3-7(1-2-9(10)12(14,15)16)11-4-8(5-17)18-6-19-11/h1-3,5-7,9,11,13,16,22H,4,8,10,12H2;1-4,6H,5,17H2/t16-,22+;/m1./s1
InChIKeyUSFQNGNHLCBSFX-DHIMAAOOSA-N
XLogP7.50
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.71
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1.O=C(CCc1cc(-c2ccc(C(F)(F)F)c(F)c2)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-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methanamine?
The InChIKey is USFQNGNHLCBSFX-DHIMAAOOSA-N. The full InChI is InChI=1S/C24H19F6N3O3S.C12H9F4N3/c25-15-2-5-18(6-3-15)37(35,36)33-12-16(26)10-22(33)23(34)8-4-17-11-21(32-13-31-17)14-1-7-19(20(27)9-14)24(28,29)30;13-10-3-7(1-2-9(10)12(14,15)16)11-4-8(5-17)18-6-19-11/h1-3,5-7,9,11,13,16,22H,4,8,10,12H2;1-4,6H,5,17H2/t16-,22+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 814.71 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one;[6-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 161179304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).