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

C25H18F9N3OS — CID 134374439

IUPAC1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CC[C@@](Sc2ccc(F)cc2)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H18F9N3OS/c26-17-2-4-18(5-3-17)39-22(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
InChIKeyNUTYTJZSUNABOG-QFIPXVFZSA-N
MW579.49 g/mol
LogP6.51
Rot. Bonds6

About 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfanylpyrrolidin-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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone (PubChem CID 134374439) has the molecular formula C25H18F9N3OS and a molecular weight of 579.49 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)sulfanylpyrrolidin-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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
PubChem CID134374439
Molecular FormulaC25H18F9N3OS
Molecular Weight579.49 g/mol
Exact Mass579.10
IUPAC Name1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CC[C@@](Sc2ccc(F)cc2)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)C1
InChIInChI=1S/C25H18F9N3OS/c26-17-2-4-18(5-3-17)39-22(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
InChIKeyNUTYTJZSUNABOG-QFIPXVFZSA-N
XLogP6.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)sulfanylpyrrolidin-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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone (CID 134374439) is 1-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfanylpyrrolidin-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)sulfanylpyrrolidin-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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone is O=C(Cc1ccnnc1)N1CC[C@@](Sc2ccc(F)cc2)(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)c(F)c2)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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone?
The InChIKey is NUTYTJZSUNABOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18F9N3OS/c26-17-2-4-18(5-3-17)39-22(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)sulfanylpyrrolidin-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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone has a molecular weight of 579.49 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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)sulfanylpyrrolidin-1-yl]-2-pyridazin-4-ylethanone is sourced from PubChem (CID 134374439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).