tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C20H26F5N5O2 — CID 166500355

IUPACtert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](N)C(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H26F5N5O2/c1-18(2,3)32-17(31)29-15(11-4-6-19(21,22)7-5-11)13-10-30-14(28-13)8-12(9-27-30)16(26)20(23,24)25/h8-11,15-16H,4-7,26H2,1-3H3,(H,29,31)/t15-,16-/m0/s1
InChIKeyBDMUJHHGKFJXAF-HOTGVXAUSA-N
MW463.45 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166500355) has the molecular formula C20H26F5N5O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166500355
Molecular FormulaC20H26F5N5O2
Molecular Weight463.45 g/mol
Exact Mass463.20
IUPAC Nametert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](N)C(F)(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C20H26F5N5O2/c1-18(2,3)32-17(31)29-15(11-4-6-19(21,22)7-5-11)13-10-30-14(28-13)8-12(9-27-30)16(26)20(23,24)25/h8-11,15-16H,4-7,26H2,1-3H3,(H,29,31)/t15-,16-/m0/s1
InChIKeyBDMUJHHGKFJXAF-HOTGVXAUSA-N
XLogP4.68
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(S)-[7-[(R)-amino(cyclopropyl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500527
tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500752
tert-butyl N-[(S)-[7-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 157031836
tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166499905
tert-butyl N-[(S)-[7-[(R)-cyclobutyl-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 167526201
tert-butyl N-[(S)-[7-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166825257
tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166499881
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500526
tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-(oxan-4-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166499878
tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500682
tert-butyl N-[(S)-[7-[(S)-(1-cyanocyclopropyl)-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 157031665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166500355) is tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](N)C(F)(F)F)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is BDMUJHHGKFJXAF-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26F5N5O2/c1-18(2,3)32-17(31)29-15(11-4-6-19(21,22)7-5-11)13-10-30-14(28-13)8-12(9-27-30)16(26)20(23,24)25/h8-11,15-16H,4-7,26H2,1-3H3,(H,29,31)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 463.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[7-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166500355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).