tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C22H31F2N5O2 — CID 166500752

IUPACtert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESC=CC[C@@H](N)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C22H31F2N5O2/c1-5-6-16(25)15-11-18-27-17(13-29(18)26-12-15)19(28-20(30)31-21(2,3)4)14-7-9-22(23,24)10-8-14/h5,11-14,16,19H,1,6-10,25H2,2-4H3,(H,28,30)/t16-,19+/m1/s1
InChIKeyZEAWCHYQINBWIP-APWZRJJASA-N
MW435.52 g/mol
LogP4.70
Rot. Bonds6

About tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166500752) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166500752
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Nametert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESC=CC[C@@H](N)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C22H31F2N5O2/c1-5-6-16(25)15-11-18-27-17(13-29(18)26-12-15)19(28-20(30)31-21(2,3)4)14-7-9-22(23,24)10-8-14/h5,11-14,16,19H,1,6-10,25H2,2-4H3,(H,28,30)/t16-,19+/m1/s1
InChIKeyZEAWCHYQINBWIP-APWZRJJASA-N
XLogP4.70
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[(1S)-1-amino-2,2,2-trifluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500355
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)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
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-[(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-[(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)-[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-[[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-[(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-[(S)-(1-cyanocyclopropyl)-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 166500264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166500752) is tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is C=CC[C@@H](N)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is ZEAWCHYQINBWIP-APWZRJJASA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-5-6-16(25)15-11-18-27-17(13-29(18)26-12-15)19(28-20(30)31-21(2,3)4)14-7-9-22(23,24)10-8-14/h5,11-14,16,19H,1,6-10,25H2,2-4H3,(H,28,30)/t16-,19+/m1/s1.
What are the key properties of tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
tert-butyl N-[(S)-[7-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 4.70, 6 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-[(1R)-1-aminobut-3-enyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166500752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).