4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline

C24H24Cl2FN5O3S — CID 167155998

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline (PubChem CID 167155998) has the molecular formula C24H24Cl2FN5O3S and a molecular weight of 552.46 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
• PubChem CID: 167155998
• Molecular Formula: C24H24Cl2FN5O3S
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.10
• IUPAC Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
• SMILES: [H]/N=C(\c1ccc(N2CC(CS(C)(=O)=O)C2)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(F)cc1N
• InChI: InChI=1S/C24H24Cl2FN5O3S/c1-13(23-17(25)8-30-9-18(23)26)35-21-5-16(20(28)6-19(21)27)24(29)15-3-4-22(31-7-15)32-10-14(11-32)12-36(2,33)34/h3-9,13-14,29H,10-12,28H2,1-2H3/b29-24+/t13-/m1/s1
• InChIKey: MFCCDHBDJSKZKD-BUYNPKNHSA-N
• XLogP: 4.54
• TPSA: 122.26 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	552.46
LogP ≤ 5	4.54
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 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline?

The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline (CID 167155998) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline.

What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline?

The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline is [H]/N=C(\c1ccc(N2CC(CS(C)(=O)=O)C2)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(F)cc1N.

What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline?

The InChIKey is MFCCDHBDJSKZKD-BUYNPKNHSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O3S/c1-13(23-17(25)8-30-9-18(23)26)35-21-5-16(20(28)6-19(21)27)24(29)15-3-4-22(31-7-15)32-10-14(11-32)12-36(2,33)34/h3-9,13-14,29H,10-12,28H2,1-2H3/b29-24+/t13-/m1/s1.

What are the key properties of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline?

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline has a molecular weight of 552.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline is sourced from PubChem (CID 167155998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).