2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C24H35F3N4O2 — CID 177046443

IUPAC2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCCCCCC(CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c(CCCOC)c1CN
InChIInChI=1S/C24H35F3N4O2/c1-4-6-7-9-17(5-2)29-23-20(15-28)18(10-8-13-33-3)22(30-31-23)19-12-11-16(14-21(19)32)24(25,26)27/h11-12,14,17,32H,4-10,13,15,28H2,1-3H3,(H,29,31)
InChIKeyCCUDAQLGUNACIT-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.68
Rot. Bonds13

About 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 177046443) has the molecular formula C24H35F3N4O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID177046443
Molecular FormulaC24H35F3N4O2
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCCCCCC(CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c(CCCOC)c1CN
InChIInChI=1S/C24H35F3N4O2/c1-4-6-7-9-17(5-2)29-23-20(15-28)18(10-8-13-33-3)22(30-31-23)19-12-11-16(14-21(19)32)24(25,26)27/h11-12,14,17,32H,4-10,13,15,28H2,1-3H3,(H,29,31)
InChIKeyCCUDAQLGUNACIT-UHFFFAOYSA-N
XLogP5.68
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 177046443) is 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is CCCCCC(CC)Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c(CCCOC)c1CN.
What is the InChIKey of 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CCUDAQLGUNACIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O2/c1-4-6-7-9-17(5-2)29-23-20(15-28)18(10-8-13-33-3)22(30-31-23)19-12-11-16(14-21(19)32)24(25,26)27/h11-12,14,17,32H,4-10,13,15,28H2,1-3H3,(H,29,31).
What are the key properties of 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 468.56 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177046443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).