[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid

C20H24F4N6O3 — CID 170340434

IUPAC[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
SMILESN[C@H](c1cn2nc(CC3CC(F)(F)CNC3=O)c(NC(=O)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H24F4N6O3/c21-19(22)3-1-10(2-4-19)16(25)14-8-30-15(27-14)6-12(28-18(32)33)13(29-30)5-11-7-20(23,24)9-26-17(11)31/h6,8,10-11,16,28H,1-5,7,9,25H2,(H,26,31)(H,32,33)/t11?,16-/m0/s1
InChIKeyDFBMAVOGOJBUCJ-NBFOKTCDSA-N
MW472.44 g/mol
LogP2.96
Rot. Bonds5

About [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid

[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid (PubChem CID 170340434) has the molecular formula C20H24F4N6O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
PubChem CID170340434
Molecular FormulaC20H24F4N6O3
Molecular Weight472.44 g/mol
Exact Mass472.18
IUPAC Name[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
SMILESN[C@H](c1cn2nc(CC3CC(F)(F)CNC3=O)c(NC(=O)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H24F4N6O3/c21-19(22)3-1-10(2-4-19)16(25)14-8-30-15(27-14)6-12(28-18(32)33)13(29-30)5-11-7-20(23,24)9-26-17(11)31/h6,8,10-11,16,28H,1-5,7,9,25H2,(H,26,31)(H,32,33)/t11?,16-/m0/s1
InChIKeyDFBMAVOGOJBUCJ-NBFOKTCDSA-N
XLogP2.96
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid with MolForge

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Related Compounds

[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
CID 170339845
methyl 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-methoxyimidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
CID 170598599
3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
CID 170339512
(5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
CID 170339734
(5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170340443
[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methanol
CID 170403901
N-[(S)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclobutylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 166499965
[(S)-(4,4-difluorocyclohexyl)-[7-(dimethylamino)-6-(hydroxymethyl)imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170340155
(3S,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
CID 170340003
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-[1-[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxypropyl]-2-(3,3-difluorocyclobutyl)acetamide;hydrochloride
CID 170318552
N-[(R)-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-2-(2,2-difluoroethoxy)acetamide
CID 166500706

Frequently Asked Questions

What is the IUPAC name of [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
The IUPAC name of [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid (CID 170340434) is [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid.
What is the SMILES notation for [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
The canonical SMILES for [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid is N[C@H](c1cn2nc(CC3CC(F)(F)CNC3=O)c(NC(=O)O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
The InChIKey is DFBMAVOGOJBUCJ-NBFOKTCDSA-N. The full InChI is InChI=1S/C20H24F4N6O3/c21-19(22)3-1-10(2-4-19)16(25)14-8-30-15(27-14)6-12(28-18(32)33)13(29-30)5-11-7-20(23,24)9-26-17(11)31/h6,8,10-11,16,28H,1-5,7,9,25H2,(H,26,31)(H,32,33)/t11?,16-/m0/s1.
What are the key properties of [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid has a molecular weight of 472.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid is sourced from PubChem (CID 170340434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).