[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane

C29H41F3N4O2 — CID 143442384

About [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane (PubChem CID 143442384) has the molecular formula C29H41F3N4O2 and a molecular weight of 534.67 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
• PubChem CID: 143442384
• Molecular Formula: C29H41F3N4O2
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.32
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane
• SMILES: CC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CNCCCCCN4CCCC4)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C27H35F3N4O2.C2H6/c1-19-7-10-23(22(29)15-19)32-25-20(8-9-21(28)24(25)30)26(35)34-17-27(36,18-34)16-31-11-3-2-4-12-33-13-5-6-14-33;1-2/h7-10,15,31-32,36H,2-6,11-14,16-18H2,1H3;1-2H3
• InChIKey: IQOPTTPWCOTJFA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane (CID 143442384) is [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane is CC.Cc1ccc(Nc2c(C(=O)N3CC(O)(CNCCCCCN4CCCC4)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane?

The InChIKey is IQOPTTPWCOTJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2.C2H6/c1-19-7-10-23(22(29)15-19)32-25-20(8-9-21(28)24(25)30)26(35)34-17-27(36,18-34)16-31-11-3-2-4-12-33-13-5-6-14-33;1-2/h7-10,15,31-32,36H,2-6,11-14,16-18H2,1H3;1-2H3.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane?

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane has a molecular weight of 534.67 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(5-pyrrolidin-1-ylpentylamino)methyl]azetidin-1-yl]methanone;ethane is sourced from PubChem (CID 143442384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).