[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid

C21H23BN6O4 — CID 147382916

IUPAC[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid
SMILESCOC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2B(O)O)CC1
InChIInChI=1S/C21H23BN6O4/c1-32-21(29)27-15-4-2-14(3-5-15)26-18-9-19(24-12-17(18)22(30)31)20-7-6-16-8-13(10-23)11-25-28(16)20/h6-9,11-12,14-15,30-31H,2-5H2,1H3,(H,24,26)(H,27,29)
InChIKeyDLIGZGDJMAWTSB-UHFFFAOYSA-N
MW434.27 g/mol
LogP1.03
Rot. Bonds5

About [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid

[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid (PubChem CID 147382916) has the molecular formula C21H23BN6O4 and a molecular weight of 434.27 g/mol. Its IUPAC name is [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid
PubChem CID147382916
Molecular FormulaC21H23BN6O4
Molecular Weight434.27 g/mol
Exact Mass434.19
IUPAC Name[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid
SMILESCOC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2B(O)O)CC1
InChIInChI=1S/C21H23BN6O4/c1-32-21(29)27-15-4-2-14(3-5-15)26-18-9-19(24-12-17(18)22(30)31)20-7-6-16-8-13(10-23)11-25-28(16)20/h6-9,11-12,14-15,30-31H,2-5H2,1H3,(H,24,26)(H,27,29)
InChIKeyDLIGZGDJMAWTSB-UHFFFAOYSA-N
XLogP1.03
TPSA144.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
CID 138703438
methyl N-[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 166499499
[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carbonyl]amino]-3-fluoro-2-methylbutan-2-yl] acetate
CID 138703974
methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
CID 146367206
cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
CID 139316416
7-[4-(cyclohexylamino)-5-propan-2-yl-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 153404849
tert-butyl N-[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]-3-pyridinyl]triazol-1-yl]cyclohexyl]carbamate
CID 146367199
[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl]carbamic acid
CID 156514358
[4-[[5-[5-(4-acetamidocyclohexyl)-1,3,4-thiadiazol-2-yl]-2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-pyridinyl]amino]cyclohexyl] carbamate
CID 146441607
[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamic acid
CID 138704399
tert-butyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(methoxycarbonylamino)methyl]cyclobutyl]amino]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamate
CID 139315970
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[3-(methylcarbamoyl)cyclobutyl]amino]pyridine-3-carboxamide
CID 138703669

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid?
The IUPAC name of [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid (CID 147382916) is [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid is COC(=O)NC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2B(O)O)CC1.
What is the InChIKey of [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid?
The InChIKey is DLIGZGDJMAWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN6O4/c1-32-21(29)27-15-4-2-14(3-5-15)26-18-9-19(24-12-17(18)22(30)31)20-7-6-16-8-13(10-23)11-25-28(16)20/h6-9,11-12,14-15,30-31H,2-5H2,1H3,(H,24,26)(H,27,29).
What are the key properties of [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid?
[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid has a molecular weight of 434.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(methoxycarbonylamino)cyclohexyl]amino]-3-pyridinyl]boronic acid is sourced from PubChem (CID 147382916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).