6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine

C42H38BClF4N8O2 — CID 157365795

IUPAC6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
SMILESCC(C)(CNc1ccc(Cl)nn1)c1ccc(F)cc1.[C-]#[N+]c1cc(-c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)ccc1F.[C-]#[N+]c1cc(B(O)O)ccc1F
InChIInChI=1S/C21H18F2N4.C14H15ClFN3.C7H5BFNO2/c1-21(2,15-5-7-16(22)8-6-15)13-25-20-11-10-18(26-27-20)14-4-9-17(23)19(12-14)24-3;1-14(2,10-3-5-11(16)6-4-10)9-17-13-8-7-12(15)18-19-13;1-10-7-4-5(8(11)12)2-3-6(7)9/h4-12H,13H2,1-2H3,(H,25,27);3-8H,9H2,1-2H3,(H,17,19);2-4,11-12H
InChIKeyBJDWULYCJCIRIQ-UHFFFAOYSA-N
MW809.08 g/mol
LogP9.08
Rot. Bonds10

About 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine

6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine (PubChem CID 157365795) has the molecular formula C42H38BClF4N8O2 and a molecular weight of 809.08 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
PubChem CID157365795
Molecular FormulaC42H38BClF4N8O2
Molecular Weight809.08 g/mol
Exact Mass808.28
IUPAC Name6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine
SMILESCC(C)(CNc1ccc(Cl)nn1)c1ccc(F)cc1.[C-]#[N+]c1cc(-c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)ccc1F.[C-]#[N+]c1cc(B(O)O)ccc1F
InChIInChI=1S/C21H18F2N4.C14H15ClFN3.C7H5BFNO2/c1-21(2,15-5-7-16(22)8-6-15)13-25-20-11-10-18(26-27-20)14-4-9-17(23)19(12-14)24-3;1-14(2,10-3-5-11(16)6-4-10)9-17-13-8-7-12(15)18-19-13;1-10-7-4-5(8(11)12)2-3-6(7)9/h4-12H,13H2,1-2H3,(H,25,27);3-8H,9H2,1-2H3,(H,17,19);2-4,11-12H
InChIKeyBJDWULYCJCIRIQ-UHFFFAOYSA-N
XLogP9.08
TPSA124.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.08
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine?
The IUPAC name of 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine (CID 157365795) is 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine?
The canonical SMILES for 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine is CC(C)(CNc1ccc(Cl)nn1)c1ccc(F)cc1.[C-]#[N+]c1cc(-c2ccc(NCC(C)(C)c3ccc(F)cc3)nn2)ccc1F.[C-]#[N+]c1cc(B(O)O)ccc1F.
What is the InChIKey of 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine?
The InChIKey is BJDWULYCJCIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4.C14H15ClFN3.C7H5BFNO2/c1-21(2,15-5-7-16(22)8-6-15)13-25-20-11-10-18(26-27-20)14-4-9-17(23)19(12-14)24-3;1-14(2,10-3-5-11(16)6-4-10)9-17-13-8-7-12(15)18-19-13;1-10-7-4-5(8(11)12)2-3-6(7)9/h4-12H,13H2,1-2H3,(H,25,27);3-8H,9H2,1-2H3,(H,17,19);2-4,11-12H.
What are the key properties of 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine?
6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine has a molecular weight of 809.08 g/mol, XLogP of 9.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine;(4-fluoro-3-isocyanophenyl)boronic acid;6-(4-fluoro-3-isocyanophenyl)-N-[2-(4-fluorophenyl)-2-methylpropyl]pyridazin-3-amine is sourced from PubChem (CID 157365795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).