N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine

C51H46FN9O2S — CID 158014602

IUPACN-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)Nc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.NC1(c2ccc(-c3nc4c(-c5ccc(F)cc5)ccnn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H23FN4.C23H23N5O2S/c29-23-13-9-19(10-14-23)24-15-18-31-33-26(21-5-2-1-3-6-21)25(32-27(24)33)20-7-11-22(12-8-20)28(30)16-4-17-28;1-31(29,30)27-19-12-13-20-25-21(22(28(20)26-19)17-6-3-2-4-7-17)16-8-10-18(11-9-16)23(24)14-5-15-23/h1-3,5-15,18H,4,16-17,30H2;2-4,6-13H,5,14-15,24H2,1H3,(H,26,27)
InChIKeyFFHOJRGYDQDQJC-UHFFFAOYSA-N
MW868.06 g/mol
LogP9.98
Rot. Bonds9

About N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine

N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine (PubChem CID 158014602) has the molecular formula C51H46FN9O2S and a molecular weight of 868.06 g/mol. Its IUPAC name is N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine
PubChem CID158014602
Molecular FormulaC51H46FN9O2S
Molecular Weight868.06 g/mol
Exact Mass867.35
IUPAC NameN-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine
SMILESCS(=O)(=O)Nc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.NC1(c2ccc(-c3nc4c(-c5ccc(F)cc5)ccnn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H23FN4.C23H23N5O2S/c29-23-13-9-19(10-14-23)24-15-18-31-33-26(21-5-2-1-3-6-21)25(32-27(24)33)20-7-11-22(12-8-20)28(30)16-4-17-28;1-31(29,30)27-19-12-13-20-25-21(22(28(20)26-19)17-6-3-2-4-7-17)16-8-10-18(11-9-16)23(24)14-5-15-23/h1-3,5-15,18H,4,16-17,30H2;2-4,6-13H,5,14-15,24H2,1H3,(H,26,27)
InChIKeyFFHOJRGYDQDQJC-UHFFFAOYSA-N
XLogP9.98
TPSA158.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.06
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine (CID 158014602) is N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine is CS(=O)(=O)Nc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1.NC1(c2ccc(-c3nc4c(-c5ccc(F)cc5)ccnn4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine?
The InChIKey is FFHOJRGYDQDQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4.C23H23N5O2S/c29-23-13-9-19(10-14-23)24-15-18-31-33-26(21-5-2-1-3-6-21)25(32-27(24)33)20-7-11-22(12-8-20)28(30)16-4-17-28;1-31(29,30)27-19-12-13-20-25-21(22(28(20)26-19)17-6-3-2-4-7-17)16-8-10-18(11-9-16)23(24)14-5-15-23/h1-3,5-15,18H,4,16-17,30H2;2-4,6-13H,5,14-15,24H2,1H3,(H,26,27).
What are the key properties of N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine?
N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine has a molecular weight of 868.06 g/mol, XLogP of 9.98, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazin-6-yl]methanesulfonamide;1-[4-[8-(4-fluorophenyl)-3-phenylimidazo[1,2-b]pyridazin-2-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 158014602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).