[4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate

C21H21F2N5O3S — CID 122691479

IUPAC[4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)Oc4ccc(C(C)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C21H21F2N5O3S/c1-10-11(2)26-27-19-15(10)16(24)17(32-19)18(29)25-13-8-28(9-13)20(30)31-14-6-4-12(5-7-14)21(3,22)23/h4-7,13H,8-9,24H2,1-3H3,(H,25,29)
InChIKeyTULFMGCTYBHUKZ-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.62
Rot. Bonds4

About [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate

[4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (PubChem CID 122691479) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Name[4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
PubChem CID122691479
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name[4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)Oc4ccc(C(C)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C21H21F2N5O3S/c1-10-11(2)26-27-19-15(10)16(24)17(32-19)18(29)25-13-8-28(9-13)20(30)31-14-6-4-12(5-7-14)21(3,22)23/h4-7,13H,8-9,24H2,1-3H3,(H,25,29)
InChIKeyTULFMGCTYBHUKZ-UHFFFAOYSA-N
XLogP3.62
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The IUPAC name of [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate (CID 122691479) is [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is Cc1nnc2sc(C(=O)NC3CN(C(=O)Oc4ccc(C(C)(F)F)cc4)C3)c(N)c2c1C.
What is the InChIKey of [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
The InChIKey is TULFMGCTYBHUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-10-11(2)26-27-19-15(10)16(24)17(32-19)18(29)25-13-8-28(9-13)20(30)31-14-6-4-12(5-7-14)21(3,22)23/h4-7,13H,8-9,24H2,1-3H3,(H,25,29).
What are the key properties of [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate?
[4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethyl)phenyl] 3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 122691479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).