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

C27H29Cl2FN6O — CID 170709073

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

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline (PubChem CID 170709073) has the molecular formula C27H29Cl2FN6O and a molecular weight of 543.47 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline
• PubChem CID: 170709073
• Molecular Formula: C27H29Cl2FN6O
• Molecular Weight: 543.47 g/mol
• Exact Mass: 542.18
• IUPAC Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline
• SMILES: [H]/N=C(\c1ccc(N2CC(C)(N3CCCC3)C2)nc1)c1c(N)ccc(O[C@H](C)c2c(Cl)cncc2Cl)c1F
• InChI: InChI=1S/C27H29Cl2FN6O/c1-16(23-18(28)12-33-13-19(23)29)37-21-7-6-20(31)24(25(21)30)26(32)17-5-8-22(34-11-17)35-14-27(2,15-35)36-9-3-4-10-36/h5-8,11-13,16,32H,3-4,9-10,14-15,31H2,1-2H3/b32-26+/t16-/m1/s1
• InChIKey: UJMRMJUMJXPYEH-KHJKESMISA-N
• XLogP: 5.74
• TPSA: 91.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	5.74
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]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline?

The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline (CID 170709073) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline.

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

The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline is [H]/N=C(\c1ccc(N2CC(C)(N3CCCC3)C2)nc1)c1c(N)ccc(O[C@H](C)c2c(Cl)cncc2Cl)c1F.

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

The InChIKey is UJMRMJUMJXPYEH-KHJKESMISA-N. The full InChI is InChI=1S/C27H29Cl2FN6O/c1-16(23-18(28)12-33-13-19(23)29)37-21-7-6-20(31)24(25(21)30)26(32)17-5-8-22(34-11-17)35-14-27(2,15-35)36-9-3-4-10-36/h5-8,11-13,16,32H,3-4,9-10,14-15,31H2,1-2H3/b32-26+/t16-/m1/s1.

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

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline has a molecular weight of 543.47 g/mol, XLogP of 5.74, 7 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]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline is sourced from PubChem (CID 170709073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).