2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide

C23H18ClFN4O3 — CID 55763846

About 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide

2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide (PubChem CID 55763846) has the molecular formula C23H18ClFN4O3 and a molecular weight of 452.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide
• PubChem CID: 55763846
• Molecular Formula: C23H18ClFN4O3
• Molecular Weight: 452.87 g/mol
• Exact Mass: 452.11
• IUPAC Name: 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide
• SMILES: Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCNC(=O)c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H18ClFN4O3/c1-14-11-17(32-23-15(13-26)3-2-9-28-23)5-7-20(14)29-21(30)8-10-27-22(31)18-6-4-16(25)12-19(18)24/h2-7,9,11-12H,8,10H2,1H3,(H,27,31)(H,29,30)
• InChIKey: QEFIAKGQTLIFJI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.87
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide (CID 55763846) is 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide?

The canonical SMILES for 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCNC(=O)c1ccc(F)cc1Cl.

What is the InChIKey of 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide?

The InChIKey is QEFIAKGQTLIFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3/c1-14-11-17(32-23-15(13-26)3-2-9-28-23)5-7-20(14)29-21(30)8-10-27-22(31)18-6-4-16(25)12-19(18)24/h2-7,9,11-12H,8,10H2,1H3,(H,27,31)(H,29,30).

What are the key properties of 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide?

2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide has a molecular weight of 452.87 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-3-oxopropyl]-4-fluorobenzamide is sourced from PubChem (CID 55763846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).