2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide

C28H29ClF3N5O4 — CID 123762806

About 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide

2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide (PubChem CID 123762806) has the molecular formula C28H29ClF3N5O4 and a molecular weight of 592.02 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide
• PubChem CID: 123762806
• Molecular Formula: C28H29ClF3N5O4
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide
• SMILES: COCC(=O)N(CCOCN(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1ncccn1
• InChI: InChI=1S/C28H29ClF3N5O4/c1-40-17-24(38)36(27-33-10-5-11-34-27)12-13-41-18-37(21-7-4-6-19(30)14-21)25(22-8-2-3-9-23(22)29)26(39)35-20-15-28(31,32)16-20/h2-11,14,20,25H,12-13,15-18H2,1H3,(H,35,39)
• InChIKey: UUVICYIBVHITRG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide?

The IUPAC name of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide (CID 123762806) is 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide is COCC(=O)N(CCOCN(c1cccc(F)c1)C(C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)c1ncccn1.

What is the InChIKey of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide?

The InChIKey is UUVICYIBVHITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O4/c1-40-17-24(38)36(27-33-10-5-11-34-27)12-13-41-18-37(21-7-4-6-19(30)14-21)25(22-8-2-3-9-23(22)29)26(39)35-20-15-28(31,32)16-20/h2-11,14,20,25H,12-13,15-18H2,1H3,(H,35,39).

What are the key properties of 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide?

2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide has a molecular weight of 592.02 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[3-fluoro-N-[2-[(2-methoxyacetyl)-pyrimidin-2-ylamino]ethoxymethyl]anilino]acetamide is sourced from PubChem (CID 123762806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).