N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

C26H28ClFN4O3 — CID 177211073

About N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 177211073) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• PubChem CID: 177211073
• Molecular Formula: C26H28ClFN4O3
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.18
• IUPAC Name: N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(C2(CC#N)COC2)C1
• InChI: InChI=1S/C26H28ClFN4O3/c1-16(2)17-6-4-5-7-19(17)26(12-32(13-26)25(8-9-29)14-35-15-25)24(34)31-22-11-21(28)20(27)10-18(22)23(33)30-3/h4-7,10-11,16H,8,12-15H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: AZLYZZRSUJHUSX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The IUPAC name of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 177211073) is N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

What is the SMILES notation for N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The canonical SMILES for N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(C2(CC#N)COC2)C1.

What is the InChIKey of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The InChIKey is AZLYZZRSUJHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-16(2)17-6-4-5-7-19(17)26(12-32(13-26)25(8-9-29)14-35-15-25)24(34)31-22-11-21(28)20(27)10-18(22)23(33)30-3/h4-7,10-11,16H,8,12-15H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 177211073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).