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

C20H26F3N5O3 — CID 166825223

IUPACtert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1
InChIInChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(30)24-10-14-11-28-15(26-14)8-13(9-25-28)17(12-4-5-12)27-16(29)6-7-20(21,22)23/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,24,30)(H,27,29)
InChIKeyFOQXQPHLAVGFGN-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.66
Rot. Bonds7

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

tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (PubChem CID 166825223) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
PubChem CID166825223
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Nametert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1
InChIInChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(30)24-10-14-11-28-15(26-14)8-13(9-25-28)17(12-4-5-12)27-16(29)6-7-20(21,22)23/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,24,30)(H,27,29)
InChIKeyFOQXQPHLAVGFGN-UHFFFAOYSA-N
XLogP3.66
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825475
tert-butyl N-[[7-[amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;2-methoxy-2-methylpropane
CID 157031698
N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 167245247
tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
CID 157030522
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 167245093
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 166500164
cis-(1R,2S)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 166825461
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 157030590
tert-butyl N-[(1S)-1-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]carbamate
CID 167246241
tert-butyl N-[[7-[amino-(1-cyanocyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157031809
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 167245596
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1-propan-2-ylpyrazole-5-carboxamide
CID 167245502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate (CID 166825223) is tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1.
What is the InChIKey of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
The InChIKey is FOQXQPHLAVGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(30)24-10-14-11-28-15(26-14)8-13(9-25-28)17(12-4-5-12)27-16(29)6-7-20(21,22)23/h8-9,11-12,17H,4-7,10H2,1-3H3,(H,24,30)(H,27,29).
What are the key properties of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate?
tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate has a molecular weight of 441.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate is sourced from PubChem (CID 166825223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).