2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide

C26H18ClFN4O3 — CID 171717214

IUPAC2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(Nc1ncc(C#Cc2ccccc2)cc1F)c1cc(-c2noc(C3CCOC3)n2)ccc1Cl
InChIInChI=1S/C26H18ClFN4O3/c27-21-9-8-18(23-31-26(35-32-23)19-10-11-34-15-19)13-20(21)25(33)30-24-22(28)12-17(14-29-24)7-6-16-4-2-1-3-5-16/h1-5,8-9,12-14,19H,10-11,15H2,(H,29,30,33)
InChIKeyUQYPWVMRPXAROO-UHFFFAOYSA-N
MW488.91 g/mol
LogP5.08
Rot. Bonds4

About 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide

2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 171717214) has the molecular formula C26H18ClFN4O3 and a molecular weight of 488.91 g/mol. Its IUPAC name is 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID171717214
Molecular FormulaC26H18ClFN4O3
Molecular Weight488.91 g/mol
Exact Mass488.11
IUPAC Name2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(Nc1ncc(C#Cc2ccccc2)cc1F)c1cc(-c2noc(C3CCOC3)n2)ccc1Cl
InChIInChI=1S/C26H18ClFN4O3/c27-21-9-8-18(23-31-26(35-32-23)19-10-11-34-15-19)13-20(21)25(33)30-24-22(28)12-17(14-29-24)7-6-16-4-2-1-3-5-16/h1-5,8-9,12-14,19H,10-11,15H2,(H,29,30,33)
InChIKeyUQYPWVMRPXAROO-UHFFFAOYSA-N
XLogP5.08
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 171717265
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 71618338
4-cyano-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorobenzamide
CID 53057036
2-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]aniline
CID 178051547
(1-fluorocyclopropyl)-[4-[3-[2-(oxolan-3-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 159423303
3-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165487010
3-(4-chloro-3-fluorophenyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 95733033
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]oxane-4-carboxamide
CID 71856405
4-chloro-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041742
N-(3-chloro-4-fluorophenyl)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3347014
N-[2-chloro-5-[5-(oxetan-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide
CID 171796431
1-methyl-5-[5-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 97416378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide (CID 171717214) is 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(Nc1ncc(C#Cc2ccccc2)cc1F)c1cc(-c2noc(C3CCOC3)n2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is UQYPWVMRPXAROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O3/c27-21-9-8-18(23-31-26(35-32-23)19-10-11-34-15-19)13-20(21)25(33)30-24-22(28)12-17(14-29-24)7-6-16-4-2-1-3-5-16/h1-5,8-9,12-14,19H,10-11,15H2,(H,29,30,33).
What are the key properties of 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide?
2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 488.91 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-fluoro-5-(2-phenylethynyl)-2-pyridinyl]-5-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 171717214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).