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

C20H31F2N5O2 — CID 157030522

IUPACtert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
SMILESCC(N)c1cnn2cc(CNC(=O)OC(C)(C)C)nc2c1.FC1(F)CCCCC1
InChIInChI=1S/C14H21N5O2.C6H10F2/c1-9(15)10-5-12-18-11(8-19(12)17-6-10)7-16-13(20)21-14(2,3)4;7-6(8)4-2-1-3-5-6/h5-6,8-9H,7,15H2,1-4H3,(H,16,20);1-5H2
InChIKeyNVNTVYVPYZBFAD-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.36
Rot. Bonds3

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

tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane (PubChem CID 157030522) has the molecular formula C20H31F2N5O2 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane.

Molecular Properties

Compound Nametert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
PubChem CID157030522
Molecular FormulaC20H31F2N5O2
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Nametert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane
SMILESCC(N)c1cnn2cc(CNC(=O)OC(C)(C)C)nc2c1.FC1(F)CCCCC1
InChIInChI=1S/C14H21N5O2.C6H10F2/c1-9(15)10-5-12-18-11(8-19(12)17-6-10)7-16-13(20)21-14(2,3)4;7-6(8)4-2-1-3-5-6/h5-6,8-9H,7,15H2,1-4H3,(H,16,20);1-5H2
InChIKeyNVNTVYVPYZBFAD-UHFFFAOYSA-N
XLogP4.36
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[7-(aminomethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane;fluoroform
CID 157031608
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
tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825475
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
tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825223
tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500355
N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031784
tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500527
tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500752
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031379
tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
The IUPAC name of tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane (CID 157030522) is tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane.
What is the SMILES notation for tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
The canonical SMILES for tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane is CC(N)c1cnn2cc(CNC(=O)OC(C)(C)C)nc2c1.FC1(F)CCCCC1.
What is the InChIKey of tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
The InChIKey is NVNTVYVPYZBFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2.C6H10F2/c1-9(15)10-5-12-18-11(8-19(12)17-6-10)7-16-13(20)21-14(2,3)4;7-6(8)4-2-1-3-5-6/h5-6,8-9H,7,15H2,1-4H3,(H,16,20);1-5H2.
What are the key properties of tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane?
tert-butyl N-[[7-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane has a molecular weight of 411.50 g/mol, XLogP of 4.36, 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-(1-aminoethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate;1,1-difluorocyclohexane is sourced from PubChem (CID 157030522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).