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'}

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Related Compounds

6-methoxy-2-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266215
4-[7-methoxy-2-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-2-methylpiperidine-1-carboxylic acid
CID 175809488
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]propane-2-sulfinamide
CID 170993675
6-bromo-2,8-dimethyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165179302
2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 169132985
2-methyl-6-(1-methyl-2-oxo-4-pyridinyl)-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]phthalazin-1-one
CID 175266203
3-bromo-7-chloro-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-1,6-naphthyridin-5-amine
CID 170171216
7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
CID 163795756
2-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]quinazolin-5-amine
CID 175986014
3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one
CID 175266216
dimethyl 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]propanedioate
CID 175390914
6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 172843455

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).