5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C25H28FN5O4 — CID 156561219

IUPAC5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)cc1F
InChIInChI=1S/C25H28FN5O4/c1-6-21(32)31(5)11-12-34-20-15-27-10-9-18(20)17-8-7-16(13-19(17)26)14-28-23(33)22-29-24(35-30-22)25(2,3)4/h6-10,13,15H,1,11-12,14H2,2-5H3,(H,28,33)
InChIKeyHWKTVYUXKDCSMG-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.52
Rot. Bonds9

About 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 156561219) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID156561219
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)cc1F
InChIInChI=1S/C25H28FN5O4/c1-6-21(32)31(5)11-12-34-20-15-27-10-9-18(20)17-8-7-16(13-19(17)26)14-28-23(33)22-29-24(35-30-22)25(2,3)4/h6-10,13,15H,1,11-12,14H2,2-5H3,(H,28,33)
InChIKeyHWKTVYUXKDCSMG-UHFFFAOYSA-N
XLogP3.52
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 156561219) is 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)cc1F.
What is the InChIKey of 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is HWKTVYUXKDCSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-6-21(32)31(5)11-12-34-20-15-27-10-9-18(20)17-8-7-16(13-19(17)26)14-28-23(33)22-29-24(35-30-22)25(2,3)4/h6-10,13,15H,1,11-12,14H2,2-5H3,(H,28,33).
What are the key properties of 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[3-fluoro-4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 156561219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).