N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid

C54H50BClN8O6S2 — CID 160947164

IUPACN-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1
InChIInChI=1S/C27H24N4O2S.C21H19ClN4O2S.C6H7BO2/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-5,8-9H
InChIKeySVGRLGUWSSHYGE-UHFFFAOYSA-N
MW1017.44 g/mol
LogP8.79
Rot. Bonds14

About N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid

N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid (PubChem CID 160947164) has the molecular formula C54H50BClN8O6S2 and a molecular weight of 1017.44 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid.

Molecular Properties

Compound NameN-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid
PubChem CID160947164
Molecular FormulaC54H50BClN8O6S2
Molecular Weight1017.44 g/mol
Exact Mass1016.31
IUPAC NameN-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1
InChIInChI=1S/C27H24N4O2S.C21H19ClN4O2S.C6H7BO2/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-5,8-9H
InChIKeySVGRLGUWSSHYGE-UHFFFAOYSA-N
XLogP8.79
TPSA193.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.44
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;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
N-(5-(4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl)pyridin-3-yl)methanesulfonamide
CID 90424961
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
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
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
2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride
CID 161441672
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
N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine
CID 160947165
N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine
CID 160947166
3-[2-Chloro-6-(methylsulfonylmethyl)-4-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine
CID 167667104

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?
The IUPAC name of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid (CID 160947164) is N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid.
What is the SMILES notation for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?
The canonical SMILES for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid is CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1.
What is the InChIKey of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?
The InChIKey is SVGRLGUWSSHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S.C21H19ClN4O2S.C6H7BO2/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-5,8-9H.
What are the key properties of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?
N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid has a molecular weight of 1017.44 g/mol, XLogP of 8.79, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid is sourced from PubChem (CID 160947164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).