ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate

C22H28F4N4O2 — CID 170550887

IUPACethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2cnn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3c2)CCC(F)(F)CC1
InChIInChI=1S/C22H28F4N4O2/c1-2-32-19(31)20(7-9-22(25,26)10-8-20)15-11-17-29-16(13-30(17)28-12-15)18(27)14-3-5-21(23,24)6-4-14/h11-14,18H,2-10,27H2,1H3/t18-/m0/s1
InChIKeyPMOWFMBAUWPJER-SFHVURJKSA-N
MW456.48 g/mol
LogP4.56
Rot. Bonds5

About ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate

ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 170550887) has the molecular formula C22H28F4N4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
PubChem CID170550887
Molecular FormulaC22H28F4N4O2
Molecular Weight456.48 g/mol
Exact Mass456.21
IUPAC Nameethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2cnn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3c2)CCC(F)(F)CC1
InChIInChI=1S/C22H28F4N4O2/c1-2-32-19(31)20(7-9-22(25,26)10-8-20)15-11-17-29-16(13-30(17)28-12-15)18(27)14-3-5-21(23,24)6-4-14/h11-14,18H,2-10,27H2,1H3/t18-/m0/s1
InChIKeyPMOWFMBAUWPJER-SFHVURJKSA-N
XLogP4.56
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate (CID 170550887) is ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate is CCOC(=O)C1(c2cnn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3c2)CCC(F)(F)CC1.
What is the InChIKey of ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is PMOWFMBAUWPJER-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28F4N4O2/c1-2-32-19(31)20(7-9-22(25,26)10-8-20)15-11-17-29-16(13-30(17)28-12-15)18(27)14-3-5-21(23,24)6-4-14/h11-14,18H,2-10,27H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate?
ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 170550887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).