acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide

C28H32ClFN6O2 — CID 143507000

About acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide

acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 143507000) has the molecular formula C28H32ClFN6O2 and a molecular weight of 539.06 g/mol. Its IUPAC name is acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 143507000
• Molecular Formula: C28H32ClFN6O2
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.23
• IUPAC Name: acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: C#C.Cc1c(NCC(=O)NCCN2CCCC2)cnnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C26H30ClFN6O2.C2H2/c1-18-23(30-16-25(35)29-9-12-34-10-2-3-11-34)15-31-33-26(18)32-21-7-8-24(22(27)14-21)36-17-19-5-4-6-20(28)13-19;1-2/h4-8,13-15H,2-3,9-12,16-17H2,1H3,(H,29,35)(H2,30,32,33);1-2H
• InChIKey: YIWJCSZHFYGKRM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The IUPAC name of acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 143507000) is acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

What is the SMILES notation for acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The canonical SMILES for acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide is C#C.Cc1c(NCC(=O)NCCN2CCCC2)cnnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?

The InChIKey is YIWJCSZHFYGKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2.C2H2/c1-18-23(30-16-25(35)29-9-12-34-10-2-3-11-34)15-31-33-26(18)32-21-7-8-24(22(27)14-21)36-17-19-5-4-6-20(28)13-19;1-2/h4-8,13-15H,2-3,9-12,16-17H2,1H3,(H,29,35)(H2,30,32,33);1-2H.

What are the key properties of acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide?

acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 539.06 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 143507000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).