[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

C29H24F4N8O — CID 25121202

IUPAC[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESNc1ncc(-c2ccc3ncc(-c4ccc(C(=O)N5CCN(Cc6cccnc6)CC5)c(F)c4)n3n2)cc1C(F)(F)F
InChIInChI=1S/C29H24F4N8O/c30-23-13-19(3-4-21(23)28(42)40-10-8-39(9-11-40)17-18-2-1-7-35-14-18)25-16-36-26-6-5-24(38-41(25)26)20-12-22(29(31,32)33)27(34)37-15-20/h1-7,12-16H,8-11,17H2,(H2,34,37)
InChIKeyUTHOYEZAOZCJBN-UHFFFAOYSA-N
MW576.56 g/mol
LogP4.55
Rot. Bonds5

About [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone

[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 25121202) has the molecular formula C29H24F4N8O and a molecular weight of 576.56 g/mol. Its IUPAC name is [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID25121202
Molecular FormulaC29H24F4N8O
Molecular Weight576.56 g/mol
Exact Mass576.20
IUPAC Name[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
SMILESNc1ncc(-c2ccc3ncc(-c4ccc(C(=O)N5CCN(Cc6cccnc6)CC5)c(F)c4)n3n2)cc1C(F)(F)F
InChIInChI=1S/C29H24F4N8O/c30-23-13-19(3-4-21(23)28(42)40-10-8-39(9-11-40)17-18-2-1-7-35-14-18)25-16-36-26-6-5-24(38-41(25)26)20-12-22(29(31,32)33)27(34)37-15-20/h1-7,12-16H,8-11,17H2,(H2,34,37)
InChIKeyUTHOYEZAOZCJBN-UHFFFAOYSA-N
XLogP4.55
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone (CID 25121202) is [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is Nc1ncc(-c2ccc3ncc(-c4ccc(C(=O)N5CCN(Cc6cccnc6)CC5)c(F)c4)n3n2)cc1C(F)(F)F.
What is the InChIKey of [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is UTHOYEZAOZCJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N8O/c30-23-13-19(3-4-21(23)28(42)40-10-8-39(9-11-40)17-18-2-1-7-35-14-18)25-16-36-26-6-5-24(38-41(25)26)20-12-22(29(31,32)33)27(34)37-15-20/h1-7,12-16H,8-11,17H2,(H2,34,37).
What are the key properties of [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone?
[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 576.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]-2-fluorophenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25121202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).