5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid

C58H60BClN10O6S2 — CID 162128474

IUPAC5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1
InChIInChI=1S/C29H29N5O2S.C23H24ClN5O2S.C6H7BO2/c1-29(2,3)33-37(35,36)24-16-23(19-30-20-24)26-17-27(31-18-21-10-6-4-7-11-21)28-25(14-15-34(28)32-26)22-12-8-5-9-13-22;1-23(2,3)28-32(30,31)18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16;8-7(9)6-4-2-1-3-5-6/h4-17,19-20,31,33H,18H2,1-3H3;4-12,14-15,26,28H,13H2,1-3H3;1-5,8-9H
InChIKeyZIIVIDZYCMKMKR-UHFFFAOYSA-N
MW1103.58 g/mol
LogP9.86
Rot. Bonds14

About 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid

5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid (PubChem CID 162128474) has the molecular formula C58H60BClN10O6S2 and a molecular weight of 1103.58 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid
PubChem CID162128474
Molecular FormulaC58H60BClN10O6S2
Molecular Weight1103.58 g/mol
Exact Mass1102.39
IUPAC Name5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1
InChIInChI=1S/C29H29N5O2S.C23H24ClN5O2S.C6H7BO2/c1-29(2,3)33-37(35,36)24-16-23(19-30-20-24)26-17-27(31-18-21-10-6-4-7-11-21)28-25(14-15-34(28)32-26)22-12-8-5-9-13-22;1-23(2,3)28-32(30,31)18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16;8-7(9)6-4-2-1-3-5-6/h4-17,19-20,31,33H,18H2,1-3H3;4-12,14-15,26,28H,13H2,1-3H3;1-5,8-9H
InChIKeyZIIVIDZYCMKMKR-UHFFFAOYSA-N
XLogP9.86
TPSA217.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.58
LogP ≤ 59.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid with MolForge

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Related Compounds

5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;trifluoromethanesulfonic acid
CID 161159138
CID 173671956
CID 173671956
5-(4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl)-N-(tert-butyl)pyridine-3-sulfonamide
CID 90424252
5-(4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl)-N-(tert-butyl)pyridine-3-sulfonamide
CID 90424706
1-(4-Methylphenyl)sulfonyl-3-[1-(1-tritylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridine
CID 137528018
N-[5-chloro-6-[1-[2-[4-[4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide
CID 138627189
N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine
CID 144706358
1-[5-[4-(Benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one;1-[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]propan-2-one;phenylboronic acid
CID 157815090
acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)
CID 159061801
benzenesulfonyl chloride;1-[(6-chloro-3-pyridinyl)methyl]indazol-5-amine;bis(N-[1-[(6-chloro-3-pyridinyl)methyl]indazol-5-yl]benzenesulfonamide)
CID 159128431
5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)pyridine-3-sulfonamide
CID 159260485
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-(1-chloro-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl)pyridine-3-sulfonamide;phenylmethanamine
CID 160674910

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid?
The IUPAC name of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid (CID 162128474) is 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid.
What is the SMILES notation for 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid?
The canonical SMILES for 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid is CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1.
What is the InChIKey of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid?
The InChIKey is ZIIVIDZYCMKMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S.C23H24ClN5O2S.C6H7BO2/c1-29(2,3)33-37(35,36)24-16-23(19-30-20-24)26-17-27(31-18-21-10-6-4-7-11-21)28-25(14-15-34(28)32-26)22-12-8-5-9-13-22;1-23(2,3)28-32(30,31)18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16;8-7(9)6-4-2-1-3-5-6/h4-17,19-20,31,33H,18H2,1-3H3;4-12,14-15,26,28H,13H2,1-3H3;1-5,8-9H.
What are the key properties of 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid?
5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid has a molecular weight of 1103.58 g/mol, XLogP of 9.86, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;phenylboronic acid is sourced from PubChem (CID 162128474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).