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

C32H29FN6O4S — CID 118465621

IUPAC3-[[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
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)ccc3Cc3cc(F)c[nH]c3=O)cc2)s1
InChIInChI=1S/C32H29FN6O4S/c1-17(2)31-36-37-32(44-31)18-5-9-25(10-6-18)42-26-13-20(4-3-19(26)11-21-12-23(33)15-34-29(21)41)30-35-28(38-43-30)22-14-27(40)39(16-22)24-7-8-24/h3-6,9-10,12-13,15,17,22,24H,7-8,11,14,16H2,1-2H3,(H,34,41)
InChIKeyPEVQHUZZAJDJKF-UHFFFAOYSA-N
MW612.69 g/mol
LogP6.07
Rot. Bonds9

About 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

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 (PubChem CID 118465621) has the molecular formula C32H29FN6O4S and a molecular weight of 612.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID118465621
Molecular FormulaC32H29FN6O4S
Molecular Weight612.69 g/mol
Exact Mass612.20
IUPAC Name3-[[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
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)ccc3Cc3cc(F)c[nH]c3=O)cc2)s1
InChIInChI=1S/C32H29FN6O4S/c1-17(2)31-36-37-32(44-31)18-5-9-25(10-6-18)42-26-13-20(4-3-19(26)11-21-12-23(33)15-34-29(21)41)30-35-28(38-43-30)22-14-27(40)39(16-22)24-7-8-24/h3-6,9-10,12-13,15,17,22,24H,7-8,11,14,16H2,1-2H3,(H,34,41)
InChIKeyPEVQHUZZAJDJKF-UHFFFAOYSA-N
XLogP6.07
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nnc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)ccc3Cc3cc(F)c[nH]c3=O)cc2)s1.
What is the InChIKey of 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?
The InChIKey is PEVQHUZZAJDJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O4S/c1-17(2)31-36-37-32(44-31)18-5-9-25(10-6-18)42-26-13-20(4-3-19(26)11-21-12-23(33)15-34-29(21)41)30-35-28(38-43-30)22-14-27(40)39(16-22)24-7-8-24/h3-6,9-10,12-13,15,17,22,24H,7-8,11,14,16H2,1-2H3,(H,34,41).
What are the key properties of 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?
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 has a molecular weight of 612.69 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118465621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).