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

C21H30F2N4O2 — CID 167245846

IUPACtert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
SMILESCCCc1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C21H30F2N4O2/c1-5-6-14-11-17-25-16(13-27(17)24-12-14)18(26-19(28)29-20(2,3)4)15-7-9-21(22,23)10-8-15/h11-13,15,18H,5-10H2,1-4H3,(H,26,28)/t18-/m0/s1
InChIKeyGVYFIKYPUJRJLD-SFHVURJKSA-N
MW408.49 g/mol
LogP5.07
Rot. Bonds5

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

tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate (PubChem CID 167245846) has the molecular formula C21H30F2N4O2 and a molecular weight of 408.49 g/mol. Its IUPAC name is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
PubChem CID167245846
Molecular FormulaC21H30F2N4O2
Molecular Weight408.49 g/mol
Exact Mass408.23
IUPAC Nametert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
SMILESCCCc1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C21H30F2N4O2/c1-5-6-14-11-17-25-16(13-27(17)24-12-14)18(26-19(28)29-20(2,3)4)15-7-9-21(22,23)10-8-15/h11-13,15,18H,5-10H2,1-4H3,(H,26,28)/t18-/m0/s1
InChIKeyGVYFIKYPUJRJLD-SFHVURJKSA-N
XLogP5.07
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate with MolForge

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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-[(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-[(1S)-1-(tert-butylsulfinylamino)ethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 157031836
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-[[(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-[(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-[(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)-(4,4-difluorocyclohexyl)-[7-[(1S)-1-[(1S,7R)-8,8-difluoro-4-oxo-3,5-diazabicyclo[5.1.0]octan-3-yl]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamate
CID 175900221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate (CID 167245846) is tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate is CCCc1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate?
The InChIKey is GVYFIKYPUJRJLD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30F2N4O2/c1-5-6-14-11-17-25-16(13-27(17)24-12-14)18(26-19(28)29-20(2,3)4)15-7-9-21(22,23)10-8-15/h11-13,15,18H,5-10H2,1-4H3,(H,26,28)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate?
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate has a molecular weight of 408.49 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate is sourced from PubChem (CID 167245846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).