3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one

C18H23F2N5O — CID 170339512

IUPAC3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
SMILESNC(c1cn2nc(CC3CCNC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H23F2N5O/c19-18(20)6-3-11(4-7-18)16(21)14-10-25-15(23-14)2-1-13(24-25)9-12-5-8-22-17(12)26/h1-2,10-12,16H,3-9,21H2,(H,22,26)
InChIKeyXTECBLHEBYQTCC-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.23
Rot. Bonds4

About 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one

3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one (PubChem CID 170339512) has the molecular formula C18H23F2N5O and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
PubChem CID170339512
Molecular FormulaC18H23F2N5O
Molecular Weight363.41 g/mol
Exact Mass363.19
IUPAC Name3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
SMILESNC(c1cn2nc(CC3CCNC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H23F2N5O/c19-18(20)6-3-11(4-7-18)16(21)14-10-25-15(23-14)2-1-13(24-25)9-12-5-8-22-17(12)26/h1-2,10-12,16H,3-9,21H2,(H,22,26)
InChIKeyXTECBLHEBYQTCC-UHFFFAOYSA-N
XLogP2.23
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
CID 170339846
[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methanol
CID 170403901
3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
CID 170340615
(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170339692
(5R)-3-[[2-[(R)-amino-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170340328
methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
CID 170340307
[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
[(S)-(4,4-difluorocyclohexyl)-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170339530
3-[[2-[(2-ethylpyrazol-3-yl)-spiro[3.3]heptan-2-ylmethyl]imidazo[1,2-b]pyridazin-6-yl]methyl]piperidin-2-one;formamide
CID 170598677
(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
(5R)-3-[[2-[(S)-amino-(3-methyl-1-bicyclo[1.1.1]pentanyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
CID 170339571
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
CID 170339848

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one (CID 170339512) is 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one is NC(c1cn2nc(CC3CCNC3=O)ccc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one?
The InChIKey is XTECBLHEBYQTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O/c19-18(20)6-3-11(4-7-18)16(21)14-10-25-15(23-14)2-1-13(24-25)9-12-5-8-22-17(12)26/h1-2,10-12,16H,3-9,21H2,(H,22,26).
What are the key properties of 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one?
3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one has a molecular weight of 363.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170339512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).