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

C35H38N6O4 — CID 118465632

IUPAC(4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CCC6)C5)no4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C35H38N6O4/c1-21(2)29-13-14-30(38-37-29)23-9-11-28(12-10-23)44-31-16-24(7-8-25(31)19-40-18-22(3)15-32(40)42)35-36-34(39-45-35)26-17-33(43)41(20-26)27-5-4-6-27/h7-14,16,21-22,26-27H,4-6,15,17-20H2,1-3H3/t22-,26?/m0/s1
InChIKeySAEYXVHGLRZRBX-CHQVSRGASA-N
MW606.73 g/mol
LogP6.35
Rot. Bonds9

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

(4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (PubChem CID 118465632) has the molecular formula C35H38N6O4 and a molecular weight of 606.73 g/mol. Its IUPAC name is (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
PubChem CID118465632
Molecular FormulaC35H38N6O4
Molecular Weight606.73 g/mol
Exact Mass606.30
IUPAC Name(4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CCC6)C5)no4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C35H38N6O4/c1-21(2)29-13-14-30(38-37-29)23-9-11-28(12-10-23)44-31-16-24(7-8-25(31)19-40-18-22(3)15-32(40)42)35-36-34(39-45-35)26-17-33(43)41(20-26)27-5-4-6-27/h7-14,16,21-22,26-27H,4-6,15,17-20H2,1-3H3/t22-,26?/m0/s1
InChIKeySAEYXVHGLRZRBX-CHQVSRGASA-N
XLogP6.35
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyridin-2-one
CID 118465597
(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1-propan-2-yl-1,2,4-triazol-3-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 118454374
1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-fluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 123506985
1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 123947773
3-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one
CID 118465771
3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 123776778
(4S)-1-[[4-[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1H-1,2,4-triazol-3-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 118454138
3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one
CID 123400620
(4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 118465690
(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid
CID 118454188
(4S)-4-methyl-1-[[2-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]-7-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]quinolin-6-yl]methyl]pyrrolidin-2-one
CID 118464037
3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]-5-fluoro-1H-pyridin-2-one
CID 118465621

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one (CID 118465632) is (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is CC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CCC6)C5)no4)ccc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
The InChIKey is SAEYXVHGLRZRBX-CHQVSRGASA-N. The full InChI is InChI=1S/C35H38N6O4/c1-21(2)29-13-14-30(38-37-29)23-9-11-28(12-10-23)44-31-16-24(7-8-25(31)19-40-18-22(3)15-32(40)42)35-36-34(39-45-35)26-17-33(43)41(20-26)27-5-4-6-27/h7-14,16,21-22,26-27H,4-6,15,17-20H2,1-3H3/t22-,26?/m0/s1.
What are the key properties of (4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one?
(4S)-1-[[4-[3-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one has a molecular weight of 606.73 g/mol, XLogP of 6.35, 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-(1-cyclobutyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 118465632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).