7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine

C18H18F3N5O3 — CID 175748878

IUPAC7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine
SMILESCOc1cc2c(cn1)=CN(C)NC=2N[C@H](C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N5O3/c1-10(11-4-13(18(19,20)21)6-14(5-11)26(27)28)23-17-15-7-16(29-3)22-8-12(15)9-25(2)24-17/h4-10,23-24H,1-3H3/t10-/m1/s1
InChIKeyAEGVUHDFYIAPOE-SNVBAGLBSA-N
MW409.37 g/mol
LogP1.62
Rot. Bonds5

About 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine

7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine (PubChem CID 175748878) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine
PubChem CID175748878
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine
SMILESCOc1cc2c(cn1)=CN(C)NC=2N[C@H](C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N5O3/c1-10(11-4-13(18(19,20)21)6-14(5-11)26(27)28)23-17-15-7-16(29-3)22-8-12(15)9-25(2)24-17/h4-10,23-24H,1-3H3/t10-/m1/s1
InChIKeyAEGVUHDFYIAPOE-SNVBAGLBSA-N
XLogP1.62
TPSA92.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine 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 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine (CID 175748878) is 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine is COc1cc2c(cn1)=CN(C)NC=2N[C@H](C)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is AEGVUHDFYIAPOE-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-10(11-4-13(18(19,20)21)6-14(5-11)26(27)28)23-17-15-7-16(29-3)22-8-12(15)9-25(2)24-17/h4-10,23-24H,1-3H3/t10-/m1/s1.
What are the key properties of 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine?
7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 409.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-2H-pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 175748878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).