tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate

C24H27FN4O3S — CID 67053862

IUPACtert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2nnc(C(N)=O)c3sc(-c4cccc(F)c4)cc23)C1
InChIInChI=1S/C24H27FN4O3S/c1-24(2,3)32-23(31)29-9-5-6-14(13-29)10-18-17-12-19(15-7-4-8-16(25)11-15)33-21(17)20(22(26)30)28-27-18/h4,7-8,11-12,14H,5-6,9-10,13H2,1-3H3,(H2,26,30)
InChIKeyFVCQPYFOHMBHIB-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 67053862) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID67053862
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Nametert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2nnc(C(N)=O)c3sc(-c4cccc(F)c4)cc23)C1
InChIInChI=1S/C24H27FN4O3S/c1-24(2,3)32-23(31)29-9-5-6-14(13-29)10-18-17-12-19(15-7-4-8-16(25)11-15)33-21(17)20(22(26)30)28-27-18/h4,7-8,11-12,14H,5-6,9-10,13H2,1-3H3,(H2,26,30)
InChIKeyFVCQPYFOHMBHIB-UHFFFAOYSA-N
XLogP4.79
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate (CID 67053862) is tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2nnc(C(N)=O)c3sc(-c4cccc(F)c4)cc23)C1.
What is the InChIKey of tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FVCQPYFOHMBHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-24(2,3)32-23(31)29-9-5-6-14(13-29)10-18-17-12-19(15-7-4-8-16(25)11-15)33-21(17)20(22(26)30)28-27-18/h4,7-8,11-12,14H,5-6,9-10,13H2,1-3H3,(H2,26,30).
What are the key properties of tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-carbamoyl-2-(3-fluorophenyl)thieno[2,3-d]pyridazin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67053862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).