[5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol

C29H25FN4O — CID 56644769

IUPAC[5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
SMILESNC1(c2ccc(-c3nn4c(-c5ccc(F)c(CO)c5)cnc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H25FN4O/c30-25-12-9-21(15-22(25)18-35)26-17-32-27-16-24(19-5-2-1-3-6-19)28(33-34(26)27)20-7-10-23(11-8-20)29(31)13-4-14-29/h1-3,5-12,15-17,35H,4,13-14,18,31H2
InChIKeyRPFCBDJHCXFPAE-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.70
Rot. Bonds5

About [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol

[5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol (PubChem CID 56644769) has the molecular formula C29H25FN4O and a molecular weight of 464.54 g/mol. Its IUPAC name is [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
PubChem CID56644769
Molecular FormulaC29H25FN4O
Molecular Weight464.54 g/mol
Exact Mass464.20
IUPAC Name[5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol
SMILESNC1(c2ccc(-c3nn4c(-c5ccc(F)c(CO)c5)cnc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C29H25FN4O/c30-25-12-9-21(15-22(25)18-35)26-17-32-27-16-24(19-5-2-1-3-6-19)28(33-34(26)27)20-7-10-23(11-8-20)29(31)13-4-14-29/h1-3,5-12,15-17,35H,4,13-14,18,31H2
InChIKeyRPFCBDJHCXFPAE-UHFFFAOYSA-N
XLogP5.70
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
The IUPAC name of [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol (CID 56644769) is [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol.
What is the SMILES notation for [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
The canonical SMILES for [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol is NC1(c2ccc(-c3nn4c(-c5ccc(F)c(CO)c5)cnc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
The InChIKey is RPFCBDJHCXFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O/c30-25-12-9-21(15-22(25)18-35)26-17-32-27-16-24(19-5-2-1-3-6-19)28(33-34(26)27)20-7-10-23(11-8-20)29(31)13-4-14-29/h1-3,5-12,15-17,35H,4,13-14,18,31H2.
What are the key properties of [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol?
[5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol has a molecular weight of 464.54 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]methanol is sourced from PubChem (CID 56644769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).