2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide

C29H28F3N7O2 — CID 159723806

IUPAC2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide
SMILESCC(/N=C/C(=CN)c1cnn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)C(=O)NCc1ccccn1
InChIInChI=1S/C29H28F3N7O2/c1-19(28(41)37-17-24-7-2-3-10-34-24)35-15-23(14-33)22-13-27-36-18-26(39(27)38-16-22)21-6-4-5-20(11-21)12-25(40)8-9-29(30,31)32/h2-7,10-11,13-16,18-19H,8-9,12,17,33H2,1H3,(H,37,41)/b23-14?,35-15+
InChIKeyTTXMCIPWZBETCP-NAWIUOLDSA-N
MW563.58 g/mol
LogP4.32
Rot. Bonds11

About 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide

2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 159723806) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID159723806
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide
SMILESCC(/N=C/C(=CN)c1cnn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)C(=O)NCc1ccccn1
InChIInChI=1S/C29H28F3N7O2/c1-19(28(41)37-17-24-7-2-3-10-34-24)35-15-23(14-33)22-13-27-36-18-26(39(27)38-16-22)21-6-4-5-20(11-21)12-25(40)8-9-29(30,31)32/h2-7,10-11,13-16,18-19H,8-9,12,17,33H2,1H3,(H,37,41)/b23-14?,35-15+
InChIKeyTTXMCIPWZBETCP-NAWIUOLDSA-N
XLogP4.32
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide (CID 159723806) is 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide is CC(/N=C/C(=CN)c1cnn2c(-c3cccc(CC(=O)CCC(F)(F)F)c3)cnc2c1)C(=O)NCc1ccccn1.
What is the InChIKey of 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is TTXMCIPWZBETCP-NAWIUOLDSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-19(28(41)37-17-24-7-2-3-10-34-24)35-15-23(14-33)22-13-27-36-18-26(39(27)38-16-22)21-6-4-5-20(11-21)12-25(40)8-9-29(30,31)32/h2-7,10-11,13-16,18-19H,8-9,12,17,33H2,1H3,(H,37,41)/b23-14?,35-15+.
What are the key properties of 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide?
2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 563.58 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 159723806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).