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

C32H27FN6O4 — CID 118465613

IUPAC1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one
SMILESCc1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)ccc3Cn3cc(F)ccc3=O)cc2)nn1
InChIInChI=1S/C32H27FN6O4/c1-19-2-12-27(36-35-19)20-5-10-26(11-6-20)42-28-14-21(3-4-22(28)16-38-18-24(33)7-13-29(38)40)32-34-31(37-43-32)23-15-30(41)39(17-23)25-8-9-25/h2-7,10-14,18,23,25H,8-9,15-17H2,1H3/t23-/m0/s1
InChIKeyFXUWBHRDGZDJGP-QHCPKHFHSA-N
MW578.60 g/mol
LogP5.12
Rot. Bonds8

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

1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one (PubChem CID 118465613) has the molecular formula C32H27FN6O4 and a molecular weight of 578.60 g/mol. Its IUPAC name is 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one.

Molecular Properties

Compound Name1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one
PubChem CID118465613
Molecular FormulaC32H27FN6O4
Molecular Weight578.60 g/mol
Exact Mass578.21
IUPAC Name1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one
SMILESCc1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)ccc3Cn3cc(F)ccc3=O)cc2)nn1
InChIInChI=1S/C32H27FN6O4/c1-19-2-12-27(36-35-19)20-5-10-26(11-6-20)42-28-14-21(3-4-22(28)16-38-18-24(33)7-13-29(38)40)32-34-31(37-43-32)23-15-30(41)39(17-23)25-8-9-25/h2-7,10-14,18,23,25H,8-9,15-17H2,1H3/t23-/m0/s1
InChIKeyFXUWBHRDGZDJGP-QHCPKHFHSA-N
XLogP5.12
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one?
The IUPAC name of 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one (CID 118465613) is 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one.
What is the SMILES notation for 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one?
The canonical SMILES for 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one is Cc1ccc(-c2ccc(Oc3cc(-c4nc([C@H]5CC(=O)N(C6CC6)C5)no4)ccc3Cn3cc(F)ccc3=O)cc2)nn1.
What is the InChIKey of 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one?
The InChIKey is FXUWBHRDGZDJGP-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H27FN6O4/c1-19-2-12-27(36-35-19)20-5-10-26(11-6-20)42-28-14-21(3-4-22(28)16-38-18-24(33)7-13-29(38)40)32-34-31(37-43-32)23-15-30(41)39(17-23)25-8-9-25/h2-7,10-14,18,23,25H,8-9,15-17H2,1H3/t23-/m0/s1.
What are the key properties of 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one?
1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one has a molecular weight of 578.60 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-5-yl]-2-[4-(6-methylpyridazin-3-yl)phenoxy]phenyl]methyl]-5-fluoropyridin-2-one is sourced from PubChem (CID 118465613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).