[2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid

C33H42FN2O3P — CID 155730995

About [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid

[2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid (PubChem CID 155730995) has the molecular formula C33H42FN2O3P and a molecular weight of 564.68 g/mol. Its IUPAC name is [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid.

Molecular Properties

• Compound Name: [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid
• PubChem CID: 155730995
• Molecular Formula: C33H42FN2O3P
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid
• SMILES: Cc1cc(-c2cc(C)c(C(=O)Oc3cccc(C(CP(C)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C33H42FN2O3P/c1-20(2)36(21(3)4)18-26-16-28(22(5)13-29(26)30-14-23(6)35-17-32(30)34)33(37)39-27-10-8-9-25(15-27)31(19-40(7)38)24-11-12-24/h8-10,13-17,20-21,24,31,38H,11-12,18-19H2,1-7H3
• InChIKey: XWFFULHSHSOEBT-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid?

The IUPAC name of [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid (CID 155730995) is [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid.

What is the SMILES notation for [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid?

The canonical SMILES for [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid is Cc1cc(-c2cc(C)c(C(=O)Oc3cccc(C(CP(C)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid?

The InChIKey is XWFFULHSHSOEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN2O3P/c1-20(2)36(21(3)4)18-26-16-28(22(5)13-29(26)30-14-23(6)35-17-32(30)34)33(37)39-27-10-8-9-25(15-27)31(19-40(7)38)24-11-12-24/h8-10,13-17,20-21,24,31,38H,11-12,18-19H2,1-7H3.

What are the key properties of [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid?

[2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid has a molecular weight of 564.68 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopropyl-2-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methyl-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]ethyl]-methylphosphinous acid is sourced from PubChem (CID 155730995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).