N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane

C26H26FN5O4 — CID 142814780

IUPACN-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane
SMILESCOCCOC.Cc1c(NC=O)cn2ncc(C#N)c(Nc3ccc(Oc4ccc(F)cc4)cc3)c12
InChIInChI=1S/C22H16FN5O2.C4H10O2/c1-14-20(25-13-29)12-28-22(14)21(15(10-24)11-26-28)27-17-4-8-19(9-5-17)30-18-6-2-16(23)3-7-18;1-5-3-4-6-2/h2-9,11-13,27H,1H3,(H,25,29);3-4H2,1-2H3
InChIKeyMKLUYZIKVPRGEX-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.04
Rot. Bonds9

About N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane

N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane (PubChem CID 142814780) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane.

Molecular Properties

Compound NameN-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane
PubChem CID142814780
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane
SMILESCOCCOC.Cc1c(NC=O)cn2ncc(C#N)c(Nc3ccc(Oc4ccc(F)cc4)cc3)c12
InChIInChI=1S/C22H16FN5O2.C4H10O2/c1-14-20(25-13-29)12-28-22(14)21(15(10-24)11-26-28)27-17-4-8-19(9-5-17)30-18-6-2-16(23)3-7-18;1-5-3-4-6-2/h2-9,11-13,27H,1H3,(H,25,29);3-4H2,1-2H3
InChIKeyMKLUYZIKVPRGEX-UHFFFAOYSA-N
XLogP5.04
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane?
The IUPAC name of N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane (CID 142814780) is N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane.
What is the SMILES notation for N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane?
The canonical SMILES for N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane is COCCOC.Cc1c(NC=O)cn2ncc(C#N)c(Nc3ccc(Oc4ccc(F)cc4)cc3)c12.
What is the InChIKey of N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane?
The InChIKey is MKLUYZIKVPRGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2.C4H10O2/c1-14-20(25-13-29)12-28-22(14)21(15(10-24)11-26-28)27-17-4-8-19(9-5-17)30-18-6-2-16(23)3-7-18;1-5-3-4-6-2/h2-9,11-13,27H,1H3,(H,25,29);3-4H2,1-2H3.
What are the key properties of N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane?
N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane has a molecular weight of 491.52 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-(4-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]formamide;1,2-dimethoxyethane is sourced from PubChem (CID 142814780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).