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

C34H35FN6O4 — CID 118465651

IUPAC(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)cc(F)c3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C34H35FN6O4/c1-19(2)28-10-11-29(38-37-28)21-4-8-25(9-5-21)44-30-14-22(13-27(35)26(30)18-40-16-20(3)12-31(40)42)34-36-33(39-45-34)23-15-32(43)41(17-23)24-6-7-24/h4-5,8-11,13-14,19-20,23-24H,6-7,12,15-18H2,1-3H3/t20-,23-/m0/s1
InChIKeyFWBGESWFJRRUGH-REWPJTCUSA-N
MW610.69 g/mol
LogP6.10
Rot. Bonds9

About (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 118465651) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID118465651
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC Name(4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)cc(F)c3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C34H35FN6O4/c1-19(2)28-10-11-29(38-37-28)21-4-8-25(9-5-21)44-30-14-22(13-27(35)26(30)18-40-16-20(3)12-31(40)42)34-36-33(39-45-34)23-15-32(43)41(17-23)24-6-7-24/h4-5,8-11,13-14,19-20,23-24H,6-7,12,15-18H2,1-3H3/t20-,23-/m0/s1
InChIKeyFWBGESWFJRRUGH-REWPJTCUSA-N
XLogP6.10
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 56.10
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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 118465651) is (4S)-1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is CC(C)c1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)cc(F)c3CN3C[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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is FWBGESWFJRRUGH-REWPJTCUSA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-19(2)28-10-11-29(38-37-28)21-4-8-25(9-5-21)44-30-14-22(13-27(35)26(30)18-40-16-20(3)12-31(40)42)34-36-33(39-45-34)23-15-32(43)41(17-23)24-6-7-24/h4-5,8-11,13-14,19-20,23-24H,6-7,12,15-18H2,1-3H3/t20-,23-/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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 610.69 g/mol, XLogP of 6.10, 9 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]-2-fluoro-6-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 118465651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).