N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide

C27H23N5O3S — CID 86268424

IUPACN-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H23N5O3S/c1-19(33)31-36(34,35)23-14-22(17-28-18-23)25-15-26(29-16-20-8-4-2-5-9-20)27-24(12-13-32(27)30-25)21-10-6-3-7-11-21/h2-15,17-18,29H,16H2,1H3,(H,31,33)
InChIKeyQVOCGPBVBADOMM-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.50
Rot. Bonds7

About N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide

N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide (PubChem CID 86268424) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide
PubChem CID86268424
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC NameN-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide
SMILESCC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H23N5O3S/c1-19(33)31-36(34,35)23-14-22(17-28-18-23)25-15-26(29-16-20-8-4-2-5-9-20)27-24(12-13-32(27)30-25)21-10-6-3-7-11-21/h2-15,17-18,29H,16H2,1H3,(H,31,33)
InChIKeyQVOCGPBVBADOMM-UHFFFAOYSA-N
XLogP4.50
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide?
The IUPAC name of N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide (CID 86268424) is N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide.
What is the SMILES notation for N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide?
The canonical SMILES for N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide is CC(=O)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide?
The InChIKey is QVOCGPBVBADOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-19(33)31-36(34,35)23-14-22(17-28-18-23)25-15-26(29-16-20-8-4-2-5-9-20)27-24(12-13-32(27)30-25)21-10-6-3-7-11-21/h2-15,17-18,29H,16H2,1H3,(H,31,33).
What are the key properties of N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide?
N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide has a molecular weight of 497.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide is sourced from PubChem (CID 86268424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).