5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide

C17H16F3N7OS — CID 162674698

IUPAC5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIInChI=1S/C17H16F3N7OS/c1-7-8(2)25-26-15-11(7)12(21)13(29-15)14(28)24-10-5-27(6-10)16-22-3-9(4-23-16)17(18,19)20/h3-4,10H,5-6,21H2,1-2H3,(H,24,28)
InChIKeyGHSQSUDIFXYFKJ-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.32
Rot. Bonds3

About 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide

5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 162674698) has the molecular formula C17H16F3N7OS and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
PubChem CID162674698
Molecular FormulaC17H16F3N7OS
Molecular Weight423.42 g/mol
Exact Mass423.11
IUPAC Name5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIInChI=1S/C17H16F3N7OS/c1-7-8(2)25-26-15-11(7)12(21)13(29-15)14(28)24-10-5-27(6-10)16-22-3-9(4-23-16)17(18,19)20/h3-4,10H,5-6,21H2,1-2H3,(H,24,28)
InChIKeyGHSQSUDIFXYFKJ-UHFFFAOYSA-N
XLogP2.32
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide (CID 162674698) is 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C.
What is the InChIKey of 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is GHSQSUDIFXYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7OS/c1-7-8(2)25-26-15-11(7)12(21)13(29-15)14(28)24-10-5-27(6-10)16-22-3-9(4-23-16)17(18,19)20/h3-4,10H,5-6,21H2,1-2H3,(H,24,28).
What are the key properties of 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide?
5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dimethyl-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 162674698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).