N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide

C25H20ClFN6O2 — CID 11363856

About N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide

N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide (PubChem CID 11363856) has the molecular formula C25H20ClFN6O2 and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
• PubChem CID: 11363856
• Molecular Formula: C25H20ClFN6O2
• Molecular Weight: 490.93 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide
• SMILES: Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1
• InChI: InChI=1S/C25H20ClFN6O2/c1-14(30-24-23(19(26)11-13-29-24)32-21(34)10-12-28)16-6-8-17(9-7-16)18-4-3-5-20(27)22(18)25-31-15(2)33-35-25/h3-9,11,13-14H,10H2,1-2H3,(H,29,30)(H,32,34)/t14-/m1/s1
• InChIKey: SCJWBYXWZGMQHS-CQSZACIVSA-N
• XLogP: 5.92
• TPSA: 116.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.93
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide?

The IUPAC name of N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide (CID 11363856) is N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide.

What is the SMILES notation for N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide?

The canonical SMILES for N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide is Cc1noc(-c2c(F)cccc2-c2ccc([C@@H](C)Nc3nccc(Cl)c3NC(=O)CC#N)cc2)n1.

What is the InChIKey of N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide?

The InChIKey is SCJWBYXWZGMQHS-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20ClFN6O2/c1-14(30-24-23(19(26)11-13-29-24)32-21(34)10-12-28)16-6-8-17(9-7-16)18-4-3-5-20(27)22(18)25-31-15(2)33-35-25/h3-9,11,13-14H,10H2,1-2H3,(H,29,30)(H,32,34)/t14-/m1/s1.

What are the key properties of N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide?

N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide has a molecular weight of 490.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]amino]-3-pyridinyl]-2-cyanoacetamide is sourced from PubChem (CID 11363856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).