tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

C18H24F3N5O3 — CID 166825475

IUPACtert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(NC(=O)CCC(F)(F)F)c1cnn2cc(CNC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C18H24F3N5O3/c1-11(24-15(27)5-6-18(19,20)21)12-7-14-25-13(10-26(14)23-8-12)9-22-16(28)29-17(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,28)(H,24,27)
InChIKeyFKHLPBLWRPUOKF-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.27
Rot. Bonds6

About tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate

tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 166825475) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
PubChem CID166825475
Molecular FormulaC18H24F3N5O3
Molecular Weight415.42 g/mol
Exact Mass415.18
IUPAC Nametert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(NC(=O)CCC(F)(F)F)c1cnn2cc(CNC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C18H24F3N5O3/c1-11(24-15(27)5-6-18(19,20)21)12-7-14-25-13(10-26(14)23-8-12)9-22-16(28)29-17(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,28)(H,24,27)
InChIKeyFKHLPBLWRPUOKF-UHFFFAOYSA-N
XLogP3.27
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825223
tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
CID 157030522
tert-butyl N-[[7-[amino-(1-cyanocyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157031809
tert-butyl N-[[7-[amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;2-methoxy-2-methylpropane
CID 157031698
N-[(1S)-1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-4,4,4-trifluorobutanamide
CID 166499899
tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
CID 157031608
N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031784
acetonitrile;tert-butyl N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
CID 157030821
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
N-[(S)-(4,4-difluorocyclohexyl)-[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 166500215
(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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 166825475) is tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is CC(NC(=O)CCC(F)(F)F)c1cnn2cc(CNC(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The InChIKey is FKHLPBLWRPUOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3/c1-11(24-15(27)5-6-18(19,20)21)12-7-14-25-13(10-26(14)23-8-12)9-22-16(28)29-17(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,28)(H,24,27).
What are the key properties of tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 415.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 166825475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).