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

C22H29ClF4N4O2 — CID 170550886

IUPACethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2cnn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3c2)CCC(F)(F)CC1.Cl
InChIInChI=1S/C22H28F4N4O2.ClH/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;1H/t18-;/m0./s1
InChIKeyUZHSQEGRERFVLO-FERBBOLQSA-N
MW492.95 g/mol
LogP4.99
Rot. Bonds5

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

ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate;hydrochloride (PubChem CID 170550886) has the molecular formula C22H29ClF4N4O2 and a molecular weight of 492.95 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;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate;hydrochloride
PubChem CID170550886
Molecular FormulaC22H29ClF4N4O2
Molecular Weight492.95 g/mol
Exact Mass492.19
IUPAC Nameethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1(c2cnn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3c2)CCC(F)(F)CC1.Cl
InChIInChI=1S/C22H28F4N4O2.ClH/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;1H/t18-;/m0./s1
InChIKeyUZHSQEGRERFVLO-FERBBOLQSA-N
XLogP4.99
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 54.99
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 170550886) is ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate;hydrochloride.
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;hydrochloride?
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;hydrochloride is CCOC(=O)C1(c2cnn3cc([C@@H](N)C4CCC(F)(F)CC4)nc3c2)CCC(F)(F)CC1.Cl.
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;hydrochloride?
The InChIKey is UZHSQEGRERFVLO-FERBBOLQSA-N. The full InChI is InChI=1S/C22H28F4N4O2.ClH/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;1H/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;hydrochloride?
ethyl 1-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate;hydrochloride has a molecular weight of 492.95 g/mol, XLogP of 4.99, 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;hydrochloride is sourced from PubChem (CID 170550886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).