N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

C26H27ClFN5O3 — CID 177211317

About N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 177211317) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• PubChem CID: 177211317
• Molecular Formula: C26H27ClFN5O3
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.18
• IUPAC Name: N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(CO)nn2)C1
• InChI: InChI=1S/C26H27ClFN5O3/c1-15(2)17-6-4-5-7-19(17)26(13-33(14-26)23-9-8-16(12-34)31-32-23)25(36)30-22-11-21(28)20(27)10-18(22)24(35)29-3/h4-11,15,34H,12-14H2,1-3H3,(H,29,35)(H,30,36)
• InChIKey: AYXRZAWQBSEXGP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The IUPAC name of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 177211317) is N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-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-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The canonical SMILES for N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(c2ccc(CO)nn2)C1.

What is the InChIKey of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The InChIKey is AYXRZAWQBSEXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-15(2)17-6-4-5-7-19(17)26(13-33(14-26)23-9-8-16(12-34)31-32-23)25(36)30-22-11-21(28)20(27)10-18(22)24(35)29-3/h4-11,15,34H,12-14H2,1-3H3,(H,29,35)(H,30,36).

What are the key properties of N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 511.99 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 177211317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).