1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone

C25H18F9N3O3S — CID 118217963

IUPAC1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H18F9N3O3S/c26-17-2-4-18(5-3-17)41(39,40)22(8-10-37(14-22)21(38)11-15-7-9-35-36-13-15)16-1-6-19(20(27)12-16)23(28,24(29,30)31)25(32,33)34/h1-7,9,12-13H,8,10-11,14H2/t22-/m0/s1
InChIKeySZPITKUBUWCABB-QFIPXVFZSA-N
MW611.49 g/mol
LogP5.19
Rot. Bonds6

About 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone

1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone (PubChem CID 118217963) has the molecular formula C25H18F9N3O3S and a molecular weight of 611.49 g/mol. Its IUPAC name is 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
PubChem CID118217963
Molecular FormulaC25H18F9N3O3S
Molecular Weight611.49 g/mol
Exact Mass611.09
IUPAC Name1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H18F9N3O3S/c26-17-2-4-18(5-3-17)41(39,40)22(8-10-37(14-22)21(38)11-15-7-9-35-36-13-15)16-1-6-19(20(27)12-16)23(28,24(29,30)31)25(32,33)34/h1-7,9,12-13H,8,10-11,14H2/t22-/m0/s1
InChIKeySZPITKUBUWCABB-QFIPXVFZSA-N
XLogP5.19
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone?
The IUPAC name of 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone (CID 118217963) is 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone.
What is the SMILES notation for 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone?
The canonical SMILES for 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone is O=C(Cc1ccnnc1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone?
The InChIKey is SZPITKUBUWCABB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18F9N3O3S/c26-17-2-4-18(5-3-17)41(39,40)22(8-10-37(14-22)21(38)11-15-7-9-35-36-13-15)16-1-6-19(20(27)12-16)23(28,24(29,30)31)25(32,33)34/h1-7,9,12-13H,8,10-11,14H2/t22-/m0/s1.
What are the key properties of 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone?
1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone has a molecular weight of 611.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone is sourced from PubChem (CID 118217963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).