tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate

C25H29FN6O2 — CID 170340867

IUPACtert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)[nH]c4c3)cc(C)c2n1
InChIInChI=1S/C25H29FN6O2/c1-14-10-19(30-32-13-15(2)27-23(14)32)17-11-18(26)21-20(12-17)28-22(29-21)16-6-8-31(9-7-16)24(33)34-25(3,4)5/h10-13,16H,6-9H2,1-5H3,(H,28,29)
InChIKeyCJNUGFFGZQNJQU-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 170340867) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate
PubChem CID170340867
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)[nH]c4c3)cc(C)c2n1
InChIInChI=1S/C25H29FN6O2/c1-14-10-19(30-32-13-15(2)27-23(14)32)17-11-18(26)21-20(12-17)28-22(29-21)16-6-8-31(9-7-16)24(33)34-25(3,4)5/h10-13,16H,6-9H2,1-5H3,(H,28,29)
InChIKeyCJNUGFFGZQNJQU-UHFFFAOYSA-N
XLogP5.14
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzothiazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 153383138
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 170340755
tert-butyl 4-[2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidine-1-carboxylate
CID 162432935
tert-butyl 4-[6-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-8-methyl-4-oxo-3H-quinazolin-2-yl]piperidine-1-carboxylate
CID 153382105
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]piperidine-1-carboxylate
CID 169082139
tert-butyl 4-[6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazol-2-yl]piperidine-1-carboxylate
CID 170340726
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrazolo[3,4-c]pyridin-2-yl]piperidine-1-carboxylate
CID 168902565
tert-butyl 4-(2-amino-7-fluoro-3H-benzimidazol-5-yl)piperidine-1-carboxylate
CID 172553980
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-fluoroindazol-2-yl]piperidine-1-carboxylate
CID 168902369
tert-butyl 4-[2-(8-methoxy-2-methylimidazo[1,2-b]pyridazin-6-yl)imidazo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 178050783
tert-butyl (3S,4R)-4-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-3-fluoropiperidine-1-carboxylate
CID 170553818
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]piperidine-1-carboxylate
CID 90169799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate (CID 170340867) is tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate is Cc1cn2nc(-c3cc(F)c4nc(C5CCN(C(=O)OC(C)(C)C)CC5)[nH]c4c3)cc(C)c2n1.
What is the InChIKey of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CJNUGFFGZQNJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-14-10-19(30-32-13-15(2)27-23(14)32)17-11-18(26)21-20(12-17)28-22(29-21)16-6-8-31(9-7-16)24(33)34-25(3,4)5/h10-13,16H,6-9H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1H-benzimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 170340867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).