2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide

C19H17ClF3N5O2 — CID 157031187

IUPAC2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
SMILESO=C(CCC(F)(F)F)NCc1cnn2cc(CNC(=O)c3ccccc3Cl)nc2c1
InChIInChI=1S/C19H17ClF3N5O2/c20-15-4-2-1-3-14(15)18(30)25-10-13-11-28-16(27-13)7-12(9-26-28)8-24-17(29)5-6-19(21,22)23/h1-4,7,9,11H,5-6,8,10H2,(H,24,29)(H,25,30)
InChIKeyDBWMDZZWHOMZQC-UHFFFAOYSA-N
MW439.83 g/mol
LogP3.27
Rot. Bonds7

About 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide

2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide (PubChem CID 157031187) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
PubChem CID157031187
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Name2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
SMILESO=C(CCC(F)(F)F)NCc1cnn2cc(CNC(=O)c3ccccc3Cl)nc2c1
InChIInChI=1S/C19H17ClF3N5O2/c20-15-4-2-1-3-14(15)18(30)25-10-13-11-28-16(27-13)7-12(9-26-28)8-24-17(29)5-6-19(21,22)23/h1-4,7,9,11H,5-6,8,10H2,(H,24,29)(H,25,30)
InChIKeyDBWMDZZWHOMZQC-UHFFFAOYSA-N
XLogP3.27
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide
CID 157030931
5-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 166825331
N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)-1,2-oxazole-4-carboxamide
CID 166825261
3-ethyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 157031940
4-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 157030510
3-cyclobutyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 157031844
4-propan-2-yl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 166825816
3-ethyl-5-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 166825310
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031379
(Z)-3-amino-2-aminosulfanyl-4-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pent-2-enamide
CID 166825829
N-[(7-chloroimidazo[1,2-b]pyridazin-2-yl)methyl]-5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide;1,1-difluorocyclohexane
CID 157031405
N-[[7-[[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166825758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide (CID 157031187) is 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide is O=C(CCC(F)(F)F)NCc1cnn2cc(CNC(=O)c3ccccc3Cl)nc2c1.
What is the InChIKey of 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide?
The InChIKey is DBWMDZZWHOMZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c20-15-4-2-1-3-14(15)18(30)25-10-13-11-28-16(27-13)7-12(9-26-28)8-24-17(29)5-6-19(21,22)23/h1-4,7,9,11H,5-6,8,10H2,(H,24,29)(H,25,30).
What are the key properties of 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide?
2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide has a molecular weight of 439.83 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]benzamide is sourced from PubChem (CID 157031187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).