N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane

C21H30F5N5O — CID 157031784

IUPACN-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
SMILESCC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc(CN)nc2c1.FC1(F)CCCCC1
InChIInChI=1S/C15H20F3N5O.C6H10F2/c1-9(2)14(22-13(24)3-4-15(16,17)18)10-5-12-21-11(6-19)8-23(12)20-7-10;7-6(8)4-2-1-3-5-6/h5,7-9,14H,3-4,6,19H2,1-2H3,(H,22,24);1-5H2
InChIKeyNKAUNAWNLCQEPI-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.93
Rot. Bonds6

About N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane

N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane (PubChem CID 157031784) has the molecular formula C21H30F5N5O and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
PubChem CID157031784
Molecular FormulaC21H30F5N5O
Molecular Weight463.50 g/mol
Exact Mass463.24
IUPAC NameN-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
SMILESCC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc(CN)nc2c1.FC1(F)CCCCC1
InChIInChI=1S/C15H20F3N5O.C6H10F2/c1-9(2)14(22-13(24)3-4-15(16,17)18)10-5-12-21-11(6-19)8-23(12)20-7-10;7-6(8)4-2-1-3-5-6/h5,7-9,14H,3-4,6,19H2,1-2H3,(H,22,24);1-5H2
InChIKeyNKAUNAWNLCQEPI-UHFFFAOYSA-N
XLogP4.93
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane
CID 157031379
N-[(1S)-1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-4,4,4-trifluorobutanamide
CID 166499899
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
tert-butyl N-[[7-[1-(4,4,4-trifluorobutanoylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 166825475
N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 170032831
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
N-[(S)-[7-[(R)-cyclobutyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-ethyl-1,2-oxazole-4-carboxamide
CID 170032862
N-[[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]methyl]-2-(3,3-difluorocyclobutyl)acetamide;1,1-difluorocyclohexane;1,1-difluoroethane
CID 157030786
2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 166500701
(1R)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,2-difluorospiro[2.3]hexane-1-carboxamide
CID 167245378

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?
The IUPAC name of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane (CID 157031784) is N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane.
What is the SMILES notation for N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?
The canonical SMILES for N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane is CC(C)C(NC(=O)CCC(F)(F)F)c1cnn2cc(CN)nc2c1.FC1(F)CCCCC1.
What is the InChIKey of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?
The InChIKey is NKAUNAWNLCQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O.C6H10F2/c1-9(2)14(22-13(24)3-4-15(16,17)18)10-5-12-21-11(6-19)8-23(12)20-7-10;7-6(8)4-2-1-3-5-6/h5,7-9,14H,3-4,6,19H2,1-2H3,(H,22,24);1-5H2.
What are the key properties of N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane?
N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane has a molecular weight of 463.50 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)imidazo[1,2-b]pyridazin-7-yl]-2-methylpropyl]-4,4,4-trifluorobutanamide;1,1-difluorocyclohexane is sourced from PubChem (CID 157031784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).