(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one

C32H31FN6O4 — CID 118465709

IUPAC(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCc1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C32H31FN6O4/c1-18-11-29(40)38(15-18)16-21-12-26(33)25(32-34-31(37-43-32)22-13-30(41)39(17-22)23-6-7-23)14-28(21)42-24-8-4-20(5-9-24)27-10-3-19(2)35-36-27/h3-5,8-10,12,14,18,22-23H,6-7,11,13,15-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyWLPKMOATWGXINA-AVRDEDQJSA-N
MW582.64 g/mol
LogP5.28
Rot. Bonds8

About (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one

(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 118465709) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID118465709
Molecular FormulaC32H31FN6O4
Molecular Weight582.64 g/mol
Exact Mass582.24
IUPAC Name(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCc1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C32H31FN6O4/c1-18-11-29(40)38(15-18)16-21-12-26(33)25(32-34-31(37-43-32)22-13-30(41)39(17-22)23-6-7-23)14-28(21)42-24-8-4-20(5-9-24)27-10-3-19(2)35-36-27/h3-5,8-10,12,14,18,22-23H,6-7,11,13,15-17H2,1-2H3/t18-,22-/m0/s1
InChIKeyWLPKMOATWGXINA-AVRDEDQJSA-N
XLogP5.28
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 118465709) is (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is Cc1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is WLPKMOATWGXINA-AVRDEDQJSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-18-11-29(40)38(15-18)16-21-12-26(33)25(32-34-31(37-43-32)22-13-30(41)39(17-22)23-6-7-23)14-28(21)42-24-8-4-20(5-9-24)27-10-3-19(2)35-36-27/h3-5,8-10,12,14,18,22-23H,6-7,11,13,15-17H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 582.64 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 118465709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).