4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline

C26H26Cl2N8O — CID 170708727

About 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline (PubChem CID 170708727) has the molecular formula C26H26Cl2N8O and a molecular weight of 537.46 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline.

Molecular Properties

• Compound Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline
• PubChem CID: 170708727
• Molecular Formula: C26H26Cl2N8O
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.16
• IUPAC Name: 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline
• SMILES: [H]/N=C(\c1ccc(N2CCC(c3ccnn3C)C2)nn1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C26H26Cl2N8O/c1-15(25-19(27)12-31-13-20(25)28)37-17-3-4-21(29)18(11-17)26(30)22-5-6-24(34-33-22)36-10-8-16(14-36)23-7-9-32-35(23)2/h3-7,9,11-13,15-16,30H,8,10,14,29H2,1-2H3/b30-26-/t15-,16?/m1/s1
• InChIKey: NAXUCYYIISFKND-NERMCABCSA-N
• XLogP: 5.04
• TPSA: 118.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline?

The IUPAC name of 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline (CID 170708727) is 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline.

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

The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline is [H]/N=C(\c1ccc(N2CCC(c3ccnn3C)C2)nn1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N.

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

The InChIKey is NAXUCYYIISFKND-NERMCABCSA-N. The full InChI is InChI=1S/C26H26Cl2N8O/c1-15(25-19(27)12-31-13-20(25)28)37-17-3-4-21(29)18(11-17)26(30)22-5-6-24(34-33-22)36-10-8-16(14-36)23-7-9-32-35(23)2/h3-7,9,11-13,15-16,30H,8,10,14,29H2,1-2H3/b30-26-/t15-,16?/m1/s1.

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

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline has a molecular weight of 537.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline is sourced from PubChem (CID 170708727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).