(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one

C22H28F3N5O — CID 170339692

IUPAC(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
SMILESNC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC2(CC1)CC2
InChIInChI=1S/C22H28F3N5O/c23-22(24,25)15-9-14(20(31)27-11-15)10-16-1-2-18-28-17(12-30(18)29-16)19(26)13-3-5-21(6-4-13)7-8-21/h1-2,12-15,19H,3-11,26H2,(H,27,31)/t14?,15-,19?/m1/s1
InChIKeyGIBYGVLJJISLOO-XAUUPUKJSA-N
MW435.49 g/mol
LogP3.56
Rot. Bonds4

About (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one

(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one (PubChem CID 170339692) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
PubChem CID170339692
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
SMILESNC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC2(CC1)CC2
InChIInChI=1S/C22H28F3N5O/c23-22(24,25)15-9-14(20(31)27-11-15)10-16-1-2-18-28-17(12-30(18)29-16)19(26)13-3-5-21(6-4-13)7-8-21/h1-2,12-15,19H,3-11,26H2,(H,27,31)/t14?,15-,19?/m1/s1
InChIKeyGIBYGVLJJISLOO-XAUUPUKJSA-N
XLogP3.56
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]pyrrolidin-2-one
CID 170339512
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
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-[(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]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170339968
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
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
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 170339696
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
CID 170339906

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?
The IUPAC name of (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) is (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one is NC(c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC2(CC1)CC2.
What is the InChIKey of (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?
The InChIKey is GIBYGVLJJISLOO-XAUUPUKJSA-N. The full InChI is InChI=1S/C22H28F3N5O/c23-22(24,25)15-9-14(20(31)27-11-15)10-16-1-2-18-28-17(12-30(18)29-16)19(26)13-3-5-21(6-4-13)7-8-21/h1-2,12-15,19H,3-11,26H2,(H,27,31)/t14?,15-,19?/m1/s1.
What are the key properties of (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?
(5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one has a molecular weight of 435.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[2-[amino(spiro[2.5]octan-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 170339692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).