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

C25H22F5N3O4S — CID 157334302

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C25H22F5N3O4S/c1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20/h2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3/t18-,21+/m1/s1
InChIKeyBFQPNITUHRZXGG-NQIIRXRSSA-N
MW555.53 g/mol
LogP4.61
Rot. Bonds8

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

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 157334302) has the molecular formula C25H22F5N3O4S and a molecular weight of 555.53 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
PubChem CID157334302
Molecular FormulaC25H22F5N3O4S
Molecular Weight555.53 g/mol
Exact Mass555.13
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C25H22F5N3O4S/c1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20/h2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3/t18-,21+/m1/s1
InChIKeyBFQPNITUHRZXGG-NQIIRXRSSA-N
XLogP4.61
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one 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-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (CID 157334302) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is COc1cc(-c2ccc(C(F)(F)F)nc2)cc(CCC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
The InChIKey is BFQPNITUHRZXGG-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H22F5N3O4S/c1-37-24-11-16(15-2-9-23(31-13-15)25(28,29)30)10-19(32-24)5-8-22(34)21-12-18(27)14-33(21)38(35,36)20-6-3-17(26)4-7-20/h2-4,6-7,9-11,13,18,21H,5,8,12,14H2,1H3/t18-,21+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one has a molecular weight of 555.53 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 157334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).