5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide

C25H20FN5O2S — CID 86268428

IUPAC5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cccc(F)c4)ccn3n2)c1
InChIInChI=1S/C25H20FN5O2S/c26-20-8-4-7-18(11-20)22-9-10-31-25(22)24(29-14-17-5-2-1-3-6-17)13-23(30-31)19-12-21(16-28-15-19)34(27,32)33/h1-13,15-16,29H,14H2,(H2,27,32,33)
InChIKeyOONLPDQRFUFYCC-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.46
Rot. Bonds6

About 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide

5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide (PubChem CID 86268428) has the molecular formula C25H20FN5O2S and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide
PubChem CID86268428
Molecular FormulaC25H20FN5O2S
Molecular Weight473.53 g/mol
Exact Mass473.13
IUPAC Name5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cccc(F)c4)ccn3n2)c1
InChIInChI=1S/C25H20FN5O2S/c26-20-8-4-7-18(11-20)22-9-10-31-25(22)24(29-14-17-5-2-1-3-6-17)13-23(30-31)19-12-21(16-28-15-19)34(27,32)33/h1-13,15-16,29H,14H2,(H2,27,32,33)
InChIKeyOONLPDQRFUFYCC-UHFFFAOYSA-N
XLogP4.46
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide (CID 86268428) is 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4cccc(F)c4)ccn3n2)c1.
What is the InChIKey of 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is OONLPDQRFUFYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S/c26-20-8-4-7-18(11-20)22-9-10-31-25(22)24(29-14-17-5-2-1-3-6-17)13-23(30-31)19-12-21(16-28-15-19)34(27,32)33/h1-13,15-16,29H,14H2,(H2,27,32,33).
What are the key properties of 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide?
5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 473.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-(3-fluorophenyl)pyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 86268428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).