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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Related Compounds

methyl 3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-(3-methoxypropyl)-3-(nonan-3-ylamino)pyridazin-4-yl]propanoate
CID 177046474
[6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate
CID 177046281
5-(difluoromethoxy)-2-[5-(hydroxymethyl)-4-(3-methoxypropyl)-6-(octan-3-ylamino)pyridazin-3-yl]phenol
CID 177046143
6-(aminomethyl)-15-methoxy-5-(octan-3-ylamino)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046191
N-heptan-3-yl-4-(trifluoromethyl)aniline
CID 63947289
5-(octan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046203
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
methyl formate;5-[[(3S)-octan-3-yl]amino]-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046311
2-[6-[(1R,2S)-1-hydroxy-2-methyl-5-(methylamino)pentyl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 170213670
ethane;5-(nonan-3-ylamino)-15-(trifluoromethyl)-11-oxa-3,4-diazatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaen-17-ol
CID 177046537
5-[2-[2-chloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-methyl-N-pentan-3-ylpyrazin-2-amine
CID 22248877
5-[2-chloro-4-(trifluoromethyl)phenyl]-3,6-dimethoxy-N-pentan-3-ylpyrazin-2-amine
CID 10179338

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).