5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile

C24H21Cl2FN6O2S — CID 164566010

About 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 164566010) has the molecular formula C24H21Cl2FN6O2S and a molecular weight of 547.44 g/mol. Its IUPAC name is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 164566010
• Molecular Formula: C24H21Cl2FN6O2S
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.08
• IUPAC Name: 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(CS(C)=O)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1N
• InChI: InChI=1S/C24H21Cl2FN6O2S/c1-36(34)12-13-9-33(10-13)24-14(5-28)2-15(6-32-24)23(30)16-3-22(20(27)4-21(16)29)35-11-17-18(25)7-31-8-19(17)26/h2-4,6-8,13,30H,9-12,29H2,1H3/b30-23+
• InChIKey: MWPDWPQSNMVLEV-JJKYIXSRSA-N
• XLogP: 4.19
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile (CID 164566010) is 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(CS(C)=O)C2)c(C#N)c1)c1cc(OCc2c(Cl)cncc2Cl)c(F)cc1N.

What is the InChIKey of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is MWPDWPQSNMVLEV-JJKYIXSRSA-N. The full InChI is InChI=1S/C24H21Cl2FN6O2S/c1-36(34)12-13-9-33(10-13)24-14(5-28)2-15(6-32-24)23(30)16-3-22(20(27)4-21(16)29)35-11-17-18(25)7-31-8-19(17)26/h2-4,6-8,13,30H,9-12,29H2,1H3/b30-23+.

What are the key properties of 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 547.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-[3-(methylsulfinylmethyl)azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 164566010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).