3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C25H24F4N4O4S — CID 163860120

IUPAC3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCOc1cnc(-c2cnc(C(C)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O4S/c1-25(28,29)24-31-11-16(12-32-24)20-9-15(23(37-2)13-30-20)3-8-22(34)21-10-18(27)14-33(21)38(35,36)19-6-4-17(26)5-7-19/h4-7,9,11-13,18,21H,3,8,10,14H2,1-2H3/t18-,21+/m1/s1
InChIKeyHTWVLBIHNGTGKN-NQIIRXRSSA-N
MW552.55 g/mol
LogP4.10
Rot. Bonds9

About 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 163860120) has the molecular formula C25H24F4N4O4S and a molecular weight of 552.55 g/mol. Its IUPAC name is 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID163860120
Molecular FormulaC25H24F4N4O4S
Molecular Weight552.55 g/mol
Exact Mass552.15
IUPAC Name3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESCOc1cnc(-c2cnc(C(C)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O4S/c1-25(28,29)24-31-11-16(12-32-24)20-9-15(23(37-2)13-30-20)3-8-22(34)21-10-18(27)14-33(21)38(35,36)19-6-4-17(26)5-7-19/h4-7,9,11-13,18,21H,3,8,10,14H2,1-2H3/t18-,21+/m1/s1
InChIKeyHTWVLBIHNGTGKN-NQIIRXRSSA-N
XLogP4.10
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 163860120) is 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is COc1cnc(-c2cnc(C(C)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is HTWVLBIHNGTGKN-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H24F4N4O4S/c1-25(28,29)24-31-11-16(12-32-24)20-9-15(23(37-2)13-30-20)3-8-22(34)21-10-18(27)14-33(21)38(35,36)19-6-4-17(26)5-7-19/h4-7,9,11-13,18,21H,3,8,10,14H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 552.55 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-methoxy-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 163860120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).