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

C55H51F3N10O7S3 — CID 161159138

IUPAC5-[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
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C29H29N5O2S.C25H21N5O2S.CHF3O3S/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;26-33(31,32)21-13-20(16-27-17-21)23-14-24(28-15-18-7-3-1-4-8-18)25-22(11-12-30(25)29-23)19-9-5-2-6-10-19;2-1(3,4)8(5,6)7/h4-17,19-20,31,33H,18H2,1-3H3;1-14,16-17,28H,15H2,(H2,26,31,32);(H,5,6,7)
InChIKeyUPRTXCSJJGSBIJ-UHFFFAOYSA-N
MW1117.27 g/mol
LogP10.47
Rot. Bonds13

About 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

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 (PubChem CID 161159138) has the molecular formula C55H51F3N10O7S3 and a molecular weight of 1117.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID161159138
Molecular FormulaC55H51F3N10O7S3
Molecular Weight1117.27 g/mol
Exact Mass1116.31
IUPAC Name5-[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
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C29H29N5O2S.C25H21N5O2S.CHF3O3S/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;26-33(31,32)21-13-20(16-27-17-21)23-14-24(28-15-18-7-3-1-4-8-18)25-22(11-12-30(25)29-23)19-9-5-2-6-10-19;2-1(3,4)8(5,6)7/h4-17,19-20,31,33H,18H2,1-3H3;1-14,16-17,28H,15H2,(H2,26,31,32);(H,5,6,7)
InChIKeyUPRTXCSJJGSBIJ-UHFFFAOYSA-N
XLogP10.47
TPSA245.14 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.27
LogP ≤ 510.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.NS(=O)(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UPRTXCSJJGSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S.C25H21N5O2S.CHF3O3S/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;26-33(31,32)21-13-20(16-27-17-21)23-14-24(28-15-18-7-3-1-4-8-18)25-22(11-12-30(25)29-23)19-9-5-2-6-10-19;2-1(3,4)8(5,6)7/h4-17,19-20,31,33H,18H2,1-3H3;1-14,16-17,28H,15H2,(H2,26,31,32);(H,5,6,7).
What are the key properties of 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?
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 has a molecular weight of 1117.27 g/mol, XLogP of 10.47, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161159138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).