3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one

C20H25F4N5O — CID 170340615

IUPAC3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
SMILESCC(F)(F)C1CC(Cc2ccc3nc([C@@H](N)C4CCC(F)(F)CC4)cn3n2)C(=O)N1
InChIInChI=1S/C20H25F4N5O/c1-19(21,22)15-9-12(18(30)27-15)8-13-2-3-16-26-14(10-29(16)28-13)17(25)11-4-6-20(23,24)7-5-11/h2-3,10-12,15,17H,4-9,25H2,1H3,(H,27,30)/t12?,15?,17-/m0/s1
InChIKeyKUNKVISWPXENSH-QOJXUVEWSA-N
MW427.45 g/mol
LogP3.26
Rot. Bonds5

About 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one

3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one (PubChem CID 170340615) has the molecular formula C20H25F4N5O and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
PubChem CID170340615
Molecular FormulaC20H25F4N5O
Molecular Weight427.45 g/mol
Exact Mass427.20
IUPAC Name3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one
SMILESCC(F)(F)C1CC(Cc2ccc3nc([C@@H](N)C4CCC(F)(F)CC4)cn3n2)C(=O)N1
InChIInChI=1S/C20H25F4N5O/c1-19(21,22)15-9-12(18(30)27-15)8-13-2-3-16-26-14(10-29(16)28-13)17(25)11-4-6-20(23,24)7-5-11/h2-3,10-12,15,17H,4-9,25H2,1H3,(H,27,30)/t12?,15?,17-/m0/s1
InChIKeyKUNKVISWPXENSH-QOJXUVEWSA-N
XLogP3.26
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one with MolForge

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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
3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
CID 170339512
[(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
[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methanol
CID 170403901
(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
(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
(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
[2,2-dicyclopropyl-1-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamic acid
CID 170340258
methyl (3S)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxopiperidine-3-carboxylate
CID 170340307
(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-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
CID 170340291
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-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
The IUPAC name of 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) is 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one is CC(F)(F)C1CC(Cc2ccc3nc([C@@H](N)C4CCC(F)(F)CC4)cn3n2)C(=O)N1.
What is the InChIKey of 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
The InChIKey is KUNKVISWPXENSH-QOJXUVEWSA-N. The full InChI is InChI=1S/C20H25F4N5O/c1-19(21,22)15-9-12(18(30)27-15)8-13-2-3-16-26-14(10-29(16)28-13)17(25)11-4-6-20(23,24)7-5-11/h2-3,10-12,15,17H,4-9,25H2,1H3,(H,27,30)/t12?,15?,17-/m0/s1.
What are the key properties of 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one?
3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one has a molecular weight of 427.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(1,1-difluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 170340615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).