methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

About methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170402412) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
PubChem CID	170402412
Molecular Formula	C22H29F2N5O3
Molecular Weight	449.50 g/mol
Exact Mass	449.22
IUPAC Name	methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
SMILES	COC(=O)[C@]1(Cc2ccc3nc([C@@H](N)C4CCCCCC4)cn3n2)CC(F)(F)CNC1=O
InChI	InChI=1S/C22H29F2N5O3/c1-32-20(31)21(12-22(23,24)13-26-19(21)30)10-15-8-9-17-27-16(11-29(17)28-15)18(25)14-6-4-2-3-5-7-14/h8-9,11,14,18H,2-7,10,12-13,25H2,1H3,(H,26,30)/t18-,21+/m0/s1
InChIKey	RQSIQGWJJIWMBP-GHTZIAJQSA-N
XLogP	2.56
TPSA	111.61 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170402412) is methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is COC(=O)[C@]1(Cc2ccc3nc([C@@H](N)C4CCCCCC4)cn3n2)CC(F)(F)CNC1=O.

What is the InChIKey of methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The InChIKey is RQSIQGWJJIWMBP-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H29F2N5O3/c1-32-20(31)21(12-22(23,24)13-26-19(21)30)10-15-8-9-17-27-16(11-29(17)28-15)18(25)14-6-4-2-3-5-7-14/h8-9,11,14,18H,2-7,10,12-13,25H2,1H3,(H,26,30)/t18-,21+/m0/s1.

What are the key properties of methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[[2-[(S)-amino(cycloheptyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170402412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).