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

C28H32ClFN6O2 — CID 143507000

IUPACacetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESC#C.Cc1c(NCC(=O)NCCN2CCCC2)cnnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=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
InChIKeyYIWJCSZHFYGKRM-UHFFFAOYSA-N
MW539.06 g/mol
LogP4.77
Rot. Bonds11

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 Nameacetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID143507000
Molecular FormulaC28H32ClFN6O2
Molecular Weight539.06 g/mol
Exact Mass538.23
IUPAC Nameacetylene;2-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyridazin-4-yl]amino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESC#C.Cc1c(NCC(=O)NCCN2CCCC2)cnnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=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
InChIKeyYIWJCSZHFYGKRM-UHFFFAOYSA-N
XLogP4.77
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).