N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide

C29H27F2N3O5 — CID 157273962

About N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide

N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide (PubChem CID 157273962) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide
• PubChem CID: 157273962
• Molecular Formula: C29H27F2N3O5
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide
• SMILES: Cc1ccc(CC(=O)C2(C(=O)Cc3cc(F)c(Oc4ccnc(NC(=O)N5CC(O)C5)c4)cc3F)CC2)cc1
• InChI: InChI=1S/C29H27F2N3O5/c1-17-2-4-18(5-3-17)10-25(36)29(7-8-29)26(37)12-19-11-23(31)24(14-22(19)30)39-21-6-9-32-27(13-21)33-28(38)34-15-20(35)16-34/h2-6,9,11,13-14,20,35H,7-8,10,12,15-16H2,1H3,(H,32,33,38)
• InChIKey: AYWGCNJNRXLVPP-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide?

The IUPAC name of N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide (CID 157273962) is N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide.

What is the SMILES notation for N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide?

The canonical SMILES for N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide is Cc1ccc(CC(=O)C2(C(=O)Cc3cc(F)c(Oc4ccnc(NC(=O)N5CC(O)C5)c4)cc3F)CC2)cc1.

What is the InChIKey of N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide?

The InChIKey is AYWGCNJNRXLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-17-2-4-18(5-3-17)10-25(36)29(7-8-29)26(37)12-19-11-23(31)24(14-22(19)30)39-21-6-9-32-27(13-21)33-28(38)34-15-20(35)16-34/h2-6,9,11,13-14,20,35H,7-8,10,12,15-16H2,1H3,(H,32,33,38).

What are the key properties of N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide?

N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,5-difluoro-4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-2-pyridinyl]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 157273962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).