4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline

C27H27Cl2F2N5O3S — CID 164565609

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline (PubChem CID 164565609) has the molecular formula C27H27Cl2F2N5O3S and a molecular weight of 610.51 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline
• PubChem CID: 164565609
• Molecular Formula: C27H27Cl2F2N5O3S
• Molecular Weight: 610.51 g/mol
• Exact Mass: 609.12
• IUPAC Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline
• SMILES: [H]/N=C(/c1cc(F)c(N2CC3(C2)CN(S(C)=O)C3)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N
• InChI: InChI=1S/C27H27Cl2F2N5O3S/c1-14(24-17(28)8-34-9-18(24)29)39-23-6-16(21(32)7-22(23)38-2)25(33)15-4-19(30)26(20(31)5-15)35-10-27(11-35)12-36(13-27)40(3)37/h4-9,14,33H,10-13,32H2,1-3H3/b33-25-/t14-,40?/m1/s1
• InChIKey: XOCNRCSYWMTIFD-BONHDBCBSA-N
• XLogP: 5.23
• TPSA: 104.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline?

The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline (CID 164565609) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline.

What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline?

The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline is [H]/N=C(/c1cc(F)c(N2CC3(C2)CN(S(C)=O)C3)c(F)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N.

What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline?

The InChIKey is XOCNRCSYWMTIFD-BONHDBCBSA-N. The full InChI is InChI=1S/C27H27Cl2F2N5O3S/c1-14(24-17(28)8-34-9-18(24)29)39-23-6-16(21(32)7-22(23)38-2)25(33)15-4-19(30)26(20(31)5-15)35-10-27(11-35)12-36(13-27)40(3)37/h4-9,14,33H,10-13,32H2,1-3H3/b33-25-/t14-,40?/m1/s1.

What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline?

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline has a molecular weight of 610.51 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline is sourced from PubChem (CID 164565609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).