3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide

C27H30F3N5O3 — CID 134609665

IUPAC3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)cc1C1(C)COC1
InChIInChI=1S/C27H30F3N5O3/c1-6-38-25-22(26(3)14-37-15-26)11-23(33-34-25)21-10-20(12-31-16(21)2)32-24(36)18-7-17(13-35(4)5)8-19(9-18)27(28,29)30/h7-12H,6,13-15H2,1-5H3,(H,32,36)
InChIKeyTWDDTYCQVMBBCA-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.87
Rot. Bonds8

About 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide

3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide (PubChem CID 134609665) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
PubChem CID134609665
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)cc1C1(C)COC1
InChIInChI=1S/C27H30F3N5O3/c1-6-38-25-22(26(3)14-37-15-26)11-23(33-34-25)21-10-20(12-31-16(21)2)32-24(36)18-7-17(13-35(4)5)8-19(9-18)27(28,29)30/h7-12H,6,13-15H2,1-5H3,(H,32,36)
InChIKeyTWDDTYCQVMBBCA-UHFFFAOYSA-N
XLogP4.87
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide 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 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide (CID 134609665) is 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3cc(CN(C)C)cc(C(F)(F)F)c3)cnc2C)cc1C1(C)COC1.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
The InChIKey is TWDDTYCQVMBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-6-38-25-22(26(3)14-37-15-26)11-23(33-34-25)21-10-20(12-31-16(21)2)32-24(36)18-7-17(13-35(4)5)8-19(9-18)27(28,29)30/h7-12H,6,13-15H2,1-5H3,(H,32,36).
What are the key properties of 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide?
3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide has a molecular weight of 529.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)pyridazin-3-yl]-6-methyl-3-pyridinyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 134609665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).