[3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

C21H24F3N3O6S — CID 71250496

IUPAC[3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOC1(c2nc(C3CCN(C(=O)c4cc(S(C)(=O)=O)ccc4O[C@@H](C)C(F)(F)F)C3)no2)CC1
InChIInChI=1S/C21H24F3N3O6S/c1-12(21(22,23)24)32-16-5-4-14(34(3,29)30)10-15(16)18(28)27-9-6-13(11-27)17-25-19(33-26-17)20(31-2)7-8-20/h4-5,10,12-13H,6-9,11H2,1-3H3/t12-,13?/m0/s1
InChIKeyYCNQXRUJPRFORW-UEWDXFNNSA-N
MW503.50 g/mol
LogP3.07
Rot. Bonds7

About [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone

[3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (PubChem CID 71250496) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name[3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
PubChem CID71250496
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Name[3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
SMILESCOC1(c2nc(C3CCN(C(=O)c4cc(S(C)(=O)=O)ccc4O[C@@H](C)C(F)(F)F)C3)no2)CC1
InChIInChI=1S/C21H24F3N3O6S/c1-12(21(22,23)24)32-16-5-4-14(34(3,29)30)10-15(16)18(28)27-9-6-13(11-27)17-25-19(33-26-17)20(31-2)7-8-20/h4-5,10,12-13H,6-9,11H2,1-3H3/t12-,13?/m0/s1
InChIKeyYCNQXRUJPRFORW-UEWDXFNNSA-N
XLogP3.07
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The IUPAC name of [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone (CID 71250496) is [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone.
What is the SMILES notation for [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The canonical SMILES for [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is COC1(c2nc(C3CCN(C(=O)c4cc(S(C)(=O)=O)ccc4O[C@@H](C)C(F)(F)F)C3)no2)CC1.
What is the InChIKey of [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
The InChIKey is YCNQXRUJPRFORW-UEWDXFNNSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-12(21(22,23)24)32-16-5-4-14(34(3,29)30)10-15(16)18(28)27-9-6-13(11-27)17-25-19(33-26-17)20(31-2)7-8-20/h4-5,10,12-13H,6-9,11H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone?
[3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone has a molecular weight of 503.50 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1-methoxycyclopropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone is sourced from PubChem (CID 71250496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).