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

C27H30ClFN4O3 — CID 177211048

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

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 177211048) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-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]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• PubChem CID: 177211048
• Molecular Formula: C27H30ClFN4O3
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(CC2(CC#N)COC2)C1
• InChI: InChI=1S/C27H30ClFN4O3/c1-17(2)18-6-4-5-7-20(18)27(13-33(14-27)12-26(8-9-30)15-36-16-26)25(35)32-23-11-22(29)21(28)10-19(23)24(34)31-3/h4-7,10-11,17H,8,12-16H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: RGSGLQNLMQZKBC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	4.08
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]methyl]-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]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 177211048) is N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-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]methyl]-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]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(CC2(CC#N)COC2)C1.

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

The InChIKey is RGSGLQNLMQZKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-17(2)18-6-4-5-7-20(18)27(13-33(14-27)12-26(8-9-30)15-36-16-26)25(35)32-23-11-22(29)21(28)10-19(23)24(34)31-3/h4-7,10-11,17H,8,12-16H2,1-3H3,(H,31,34)(H,32,35).

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

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 513.01 g/mol, XLogP of 4.08, 8 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]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 177211048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).