[(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol

C19H23F2N5OS — CID 91481521

IUPAC[(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol
SMILESCCc1sc(C(O)NC2C(N)CCCC2(F)F)cc1-c1cnc2cccnn12
InChIInChI=1S/C19H23F2N5OS/c1-2-14-11(13-10-23-16-6-4-8-24-26(13)16)9-15(28-14)18(27)25-17-12(22)5-3-7-19(17,20)21/h4,6,8-10,12,17-18,25,27H,2-3,5,7,22H2,1H3
InChIKeyLEVDEQBTJUIHDT-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.12
Rot. Bonds5

About [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol

[(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol (PubChem CID 91481521) has the molecular formula C19H23F2N5OS and a molecular weight of 407.49 g/mol. Its IUPAC name is [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol.

Molecular Properties

Compound Name[(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol
PubChem CID91481521
Molecular FormulaC19H23F2N5OS
Molecular Weight407.49 g/mol
Exact Mass407.16
IUPAC Name[(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol
SMILESCCc1sc(C(O)NC2C(N)CCCC2(F)F)cc1-c1cnc2cccnn12
InChIInChI=1S/C19H23F2N5OS/c1-2-14-11(13-10-23-16-6-4-8-24-26(13)16)9-15(28-14)18(27)25-17-12(22)5-3-7-19(17,20)21/h4,6,8-10,12,17-18,25,27H,2-3,5,7,22H2,1H3
InChIKeyLEVDEQBTJUIHDT-UHFFFAOYSA-N
XLogP3.12
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol?
The IUPAC name of [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol (CID 91481521) is [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol.
What is the SMILES notation for [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol?
The canonical SMILES for [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol is CCc1sc(C(O)NC2C(N)CCCC2(F)F)cc1-c1cnc2cccnn12.
What is the InChIKey of [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol?
The InChIKey is LEVDEQBTJUIHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5OS/c1-2-14-11(13-10-23-16-6-4-8-24-26(13)16)9-15(28-14)18(27)25-17-12(22)5-3-7-19(17,20)21/h4,6,8-10,12,17-18,25,27H,2-3,5,7,22H2,1H3.
What are the key properties of [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol?
[(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol has a molecular weight of 407.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-amino-2,2-difluorocyclohexyl)amino]-(5-ethyl-4-imidazo[1,2-b]pyridazin-3-ylthiophen-2-yl)methanol is sourced from PubChem (CID 91481521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).