1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one

C20H18F3N5O3 — CID 138585304

IUPAC1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCNC3)c1=O
InChIInChI=1S/C20H18F3N5O3/c1-27-10-2-3-16(19(27)30)25-17-14-8-9-24-11-15(14)18(29)28(26-17)12-4-6-13(7-5-12)31-20(21,22)23/h2-7,10,24H,8-9,11H2,1H3,(H,25,26)
InChIKeyPAZHWSQNPLMXOC-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.22
Rot. Bonds4

About 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one

1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one (PubChem CID 138585304) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one
PubChem CID138585304
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one
SMILESCn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCNC3)c1=O
InChIInChI=1S/C20H18F3N5O3/c1-27-10-2-3-16(19(27)30)25-17-14-8-9-24-11-15(14)18(29)28(26-17)12-4-6-13(7-5-12)31-20(21,22)23/h2-7,10,24H,8-9,11H2,1H3,(H,25,26)
InChIKeyPAZHWSQNPLMXOC-UHFFFAOYSA-N
XLogP2.22
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one 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 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one (CID 138585304) is 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one is Cn1cccc(Nc2nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c3c2CCNC3)c1=O.
What is the InChIKey of 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one?
The InChIKey is PAZHWSQNPLMXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-27-10-2-3-16(19(27)30)25-17-14-8-9-24-11-15(14)18(29)28(26-17)12-4-6-13(7-5-12)31-20(21,22)23/h2-7,10,24H,8-9,11H2,1H3,(H,25,26).
What are the key properties of 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one?
1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one has a molecular weight of 433.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-2-oxo-3-pyridinyl)amino]-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 138585304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).