(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

C20H24F3N5O — CID 170339571

IUPAC(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
SMILESCC12CC([C@H](N)c3cn4nc(CC5C[C@@H](C(F)(F)F)CNC5=O)ccc4n3)(C1)C2
InChIInChI=1S/C20H24F3N5O/c1-18-8-19(9-18,10-18)16(24)14-7-28-15(26-14)3-2-13(27-28)5-11-4-12(20(21,22)23)6-25-17(11)29/h2-3,7,11-12,16H,4-6,8-10,24H2,1H3,(H,25,29)/t11?,12-,16-,18?,19?/m1/s1
InChIKeyBYXLFZHYYTZIGK-WGQGXDODSA-N
MW407.44 g/mol
LogP2.78
Rot. Bonds4

About (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

(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 (PubChem CID 170339571) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170339571
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(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
SMILESCC12CC([C@H](N)c3cn4nc(CC5C[C@@H](C(F)(F)F)CNC5=O)ccc4n3)(C1)C2
InChIInChI=1S/C20H24F3N5O/c1-18-8-19(9-18,10-18)16(24)14-7-28-15(26-14)3-2-13(27-28)5-11-4-12(20(21,22)23)6-25-17(11)29/h2-3,7,11-12,16H,4-6,8-10,24H2,1H3,(H,25,29)/t11?,12-,16-,18?,19?/m1/s1
InChIKeyBYXLFZHYYTZIGK-WGQGXDODSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12CC([C@H](N)c3cn4nc(CC5C[C@@H](C(F)(F)F)CNC5=O)ccc4n3)(C1)C2.
What is the InChIKey of (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?
The InChIKey is BYXLFZHYYTZIGK-WGQGXDODSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-18-8-19(9-18,10-18)16(24)14-7-28-15(26-14)3-2-13(27-28)5-11-4-12(20(21,22)23)6-25-17(11)29/h2-3,7,11-12,16H,4-6,8-10,24H2,1H3,(H,25,29)/t11?,12-,16-,18?,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170339571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).