(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

C20H24F3N5O — CID 170340328

IUPAC(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
SMILESN[C@@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)14-6-13(19(29)25-8-14)7-15-1-2-17-26-16(9-28(17)27-15)18(24)12-4-10-3-11(10)5-12/h1-2,9-14,18H,3-8,24H2,(H,25,29)/t10-,11+,12?,13?,14-,18-/m1/s1
InChIKeyCVWMPYQFHLESAP-OYSUBCIJSA-N
MW407.44 g/mol
LogP2.63
Rot. Bonds4

About (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

(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 (PubChem CID 170340328) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170340328
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(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
SMILESN[C@@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C20H24F3N5O/c21-20(22,23)14-6-13(19(29)25-8-14)7-15-1-2-17-26-16(9-28(17)27-15)18(24)12-4-10-3-11(10)5-12/h1-2,9-14,18H,3-8,24H2,(H,25,29)/t10-,11+,12?,13?,14-,18-/m1/s1
InChIKeyCVWMPYQFHLESAP-OYSUBCIJSA-N
XLogP2.63
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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-[(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
(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
benzyl N-[(1S)-2,2-dicyclopropyl-1-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]carbamate
CID 170598553
3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
CID 170339512
benzyl N-[[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-spiro[3.3]heptan-2-ylmethyl]carbamate
CID 170598667
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
benzyl N-[(S)-(2,2-difluorospiro[3.3]heptan-6-yl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 175965597
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
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170339968
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 170340522

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is CVWMPYQFHLESAP-OYSUBCIJSA-N. The full InChI is InChI=1S/C20H24F3N5O/c21-20(22,23)14-6-13(19(29)25-8-14)7-15-1-2-17-26-16(9-28(17)27-15)18(24)12-4-10-3-11(10)5-12/h1-2,9-14,18H,3-8,24H2,(H,25,29)/t10-,11+,12?,13?,14-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170340328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).