tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate

C26H32F2N8O4 — CID 175395896

IUPACtert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(C(=O)OC(C)(C)C)C(C)(C(N)=O)C2)nn1
InChIInChI=1S/C26H32F2N8O4/c1-16-19(36(33-30-16)18-8-6-17(7-9-18)22(27)28)14-39-21-11-10-20(31-32-21)34-12-13-35(24(38)40-25(2,3)4)26(5,15-34)23(29)37/h6-11,22H,12-15H2,1-5H3,(H2,29,37)
InChIKeyYUEFOFXKFPKPQI-UHFFFAOYSA-N
MW558.59 g/mol
LogP3.18
Rot. Bonds7

About tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 175395896) has the molecular formula C26H32F2N8O4 and a molecular weight of 558.59 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
PubChem CID175395896
Molecular FormulaC26H32F2N8O4
Molecular Weight558.59 g/mol
Exact Mass558.25
IUPAC Nametert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(C(=O)OC(C)(C)C)C(C)(C(N)=O)C2)nn1
InChIInChI=1S/C26H32F2N8O4/c1-16-19(36(33-30-16)18-8-6-17(7-9-18)22(27)28)14-39-21-11-10-20(31-32-21)34-12-13-35(24(38)40-25(2,3)4)26(5,15-34)23(29)37/h6-11,22H,12-15H2,1-5H3,(H2,29,37)
InChIKeyYUEFOFXKFPKPQI-UHFFFAOYSA-N
XLogP3.18
TPSA141.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate (CID 175395896) is tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(C(=O)OC(C)(C)C)C(C)(C(N)=O)C2)nn1.
What is the InChIKey of tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YUEFOFXKFPKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O4/c1-16-19(36(33-30-16)18-8-6-17(7-9-18)22(27)28)14-39-21-11-10-20(31-32-21)34-12-13-35(24(38)40-25(2,3)4)26(5,15-34)23(29)37/h6-11,22H,12-15H2,1-5H3,(H2,29,37).
What are the key properties of tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 558.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175395896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).