tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate

C19H29FN6O3 — CID 177157936

IUPACtert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1CN2N=C(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)C=C(C(=O)NF)C2=N1
InChIInChI=1S/C19H29FN6O3/c1-12-11-26-15(21-12)13(16(27)23-20)10-14(24-26)25-8-6-19(5,7-9-25)22-17(28)29-18(2,3)4/h10,12H,6-9,11H2,1-5H3,(H,22,28)(H,23,27)/t12-/m1/s1
InChIKeyZILWHZMMFIOXOR-GFCCVEGCSA-N
MW408.48 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 177157936) has the molecular formula C19H29FN6O3 and a molecular weight of 408.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID177157936
Molecular FormulaC19H29FN6O3
Molecular Weight408.48 g/mol
Exact Mass408.23
IUPAC Nametert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate
SMILESC[C@@H]1CN2N=C(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)C=C(C(=O)NF)C2=N1
InChIInChI=1S/C19H29FN6O3/c1-12-11-26-15(21-12)13(16(27)23-20)10-14(24-26)25-8-6-19(5,7-9-25)22-17(28)29-18(2,3)4/h10,12H,6-9,11H2,1-5H3,(H,22,28)(H,23,27)/t12-/m1/s1
InChIKeyZILWHZMMFIOXOR-GFCCVEGCSA-N
XLogP1.72
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-(4-cyano-4-methylpiperidin-1-yl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazine-8-carboxamide
CID 177158027
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142754886
tert-butyl N-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 164896897
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 175845552
tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
CID 156623602
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 155796581

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 177157936) is tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate is C[C@@H]1CN2N=C(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)C=C(C(=O)NF)C2=N1.
What is the InChIKey of tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is ZILWHZMMFIOXOR-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29FN6O3/c1-12-11-26-15(21-12)13(16(27)23-20)10-14(24-26)25-8-6-19(5,7-9-25)22-17(28)29-18(2,3)4/h10,12H,6-9,11H2,1-5H3,(H,22,28)(H,23,27)/t12-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 408.48 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2R)-8-(fluorocarbamoyl)-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 177157936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).