7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

C18H16ClF3N4 — CID 156504133

IUPAC7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(CCNc2nnc(C)c3cnc(Cl)cc23)cccc1C(F)(F)F
InChIInChI=1S/C18H16ClF3N4/c1-10-12(4-3-5-15(10)18(20,21)22)6-7-23-17-13-8-16(19)24-9-14(13)11(2)25-26-17/h3-5,8-9H,6-7H2,1-2H3,(H,23,26)
InChIKeyAFPQQAGCOOHKCF-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.97
Rot. Bonds4

About 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine

7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156504133) has the molecular formula C18H16ClF3N4 and a molecular weight of 380.80 g/mol. Its IUPAC name is 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156504133
Molecular FormulaC18H16ClF3N4
Molecular Weight380.80 g/mol
Exact Mass380.10
IUPAC Name7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1c(CCNc2nnc(C)c3cnc(Cl)cc23)cccc1C(F)(F)F
InChIInChI=1S/C18H16ClF3N4/c1-10-12(4-3-5-15(10)18(20,21)22)6-7-23-17-13-8-16(19)24-9-14(13)11(2)25-26-17/h3-5,8-9H,6-7H2,1-2H3,(H,23,26)
InChIKeyAFPQQAGCOOHKCF-UHFFFAOYSA-N
XLogP4.97
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine (CID 156504133) is 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is Cc1c(CCNc2nnc(C)c3cnc(Cl)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is AFPQQAGCOOHKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4/c1-10-12(4-3-5-15(10)18(20,21)22)6-7-23-17-13-8-16(19)24-9-14(13)11(2)25-26-17/h3-5,8-9H,6-7H2,1-2H3,(H,23,26).
What are the key properties of 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine?
7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 380.80 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-methyl-N-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156504133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).