tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform

C20H30F5N5O2 — CID 157031608

IUPACtert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
SMILESCC(C)(C)OC(=O)NCc1cn2ncc(CN)cc2n1.FC(F)F.FC1(F)CCCCC1
InChIInChI=1S/C13H19N5O2.C6H10F2.CHF3/c1-13(2,3)20-12(19)15-7-10-8-18-11(17-10)4-9(5-14)6-16-18;7-6(8)4-2-1-3-5-6;2-1(3)4/h4,6,8H,5,7,14H2,1-3H3,(H,15,19);1-5H2;1H
InChIKeyYFSRSQJGSJZZIJ-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform

tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform (PubChem CID 157031608) has the molecular formula C20H30F5N5O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform.

Molecular Properties

Compound Nametert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
PubChem CID157031608
Molecular FormulaC20H30F5N5O2
Molecular Weight467.48 g/mol
Exact Mass467.23
IUPAC Nametert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
SMILESCC(C)(C)OC(=O)NCc1cn2ncc(CN)cc2n1.FC(F)F.FC1(F)CCCCC1
InChIInChI=1S/C13H19N5O2.C6H10F2.CHF3/c1-13(2,3)20-12(19)15-7-10-8-18-11(17-10)4-9(5-14)6-16-18;7-6(8)4-2-1-3-5-6;2-1(3)4/h4,6,8H,5,7,14H2,1-3H3,(H,15,19);1-5H2;1H
InChIKeyYFSRSQJGSJZZIJ-UHFFFAOYSA-N
XLogP4.98
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
CID 157030522
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
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide;1,1-difluorocyclohexane;1,1-difluoroethane
CID 157030786
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031379
tert-butyl N-[[7-[amino-(1-cyanocyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 157031809
N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-1,2-oxazole-4-carboxamide;cyclopropane;1,1-difluorocyclohexane
CID 157030956
tert-butyl N-[[7-[amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;2-methoxy-2-methylpropane
CID 157031698
tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825475
cyclopropane;1,1-difluorocyclohexane;1-methyl-N-[[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]imidazole-2-carboxamide
CID 157031441
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
2-cyano-N-[[7-[[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]acetamide;cyclopropane;1,1-difluorocyclohexane;ethane
CID 157031210
tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform?
The IUPAC name of tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform (CID 157031608) is tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform.
What is the SMILES notation for tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform?
The canonical SMILES for tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform is CC(C)(C)OC(=O)NCc1cn2ncc(CN)cc2n1.FC(F)F.FC1(F)CCCCC1.
What is the InChIKey of tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform?
The InChIKey is YFSRSQJGSJZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.C6H10F2.CHF3/c1-13(2,3)20-12(19)15-7-10-8-18-11(17-10)4-9(5-14)6-16-18;7-6(8)4-2-1-3-5-6;2-1(3)4/h4,6,8H,5,7,14H2,1-3H3,(H,15,19);1-5H2;1H.
What are the key properties of tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform?
tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform has a molecular weight of 467.48 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform is sourced from PubChem (CID 157031608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).