6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine

C26H27F3N4O2 — CID 58669828

IUPAC6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(C(F)(F)F)cc4)c3c2C)c(OC)c1
InChIInChI=1S/C26H27F3N4O2/c1-6-35-20-11-12-21(22(13-20)34-5)33-16(3)23-15(2)31-32-25(24(23)17(33)4)30-14-18-7-9-19(10-8-18)26(27,28)29/h7-13H,6,14H2,1-5H3,(H,30,32)
InChIKeyKGTPJKMPFBXIHB-UHFFFAOYSA-N
MW484.52 g/mol
LogP6.38
Rot. Bonds7

About 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine

6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669828) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669828
Molecular FormulaC26H27F3N4O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC Name6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(C(F)(F)F)cc4)c3c2C)c(OC)c1
InChIInChI=1S/C26H27F3N4O2/c1-6-35-20-11-12-21(22(13-20)34-5)33-16(3)23-15(2)31-32-25(24(23)17(33)4)30-14-18-7-9-19(10-8-18)26(27,28)29/h7-13H,6,14H2,1-5H3,(H,30,32)
InChIKeyKGTPJKMPFBXIHB-UHFFFAOYSA-N
XLogP6.38
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine (CID 58669828) is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCc4ccc(C(F)(F)F)cc4)c3c2C)c(OC)c1.
What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is KGTPJKMPFBXIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-6-35-20-11-12-21(22(13-20)34-5)33-16(3)23-15(2)31-32-25(24(23)17(33)4)30-14-18-7-9-19(10-8-18)26(27,28)29/h7-13H,6,14H2,1-5H3,(H,30,32).
What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine?
6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 484.52 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).