2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate

C25H36F3N5O4 — CID 178140282

IUPAC2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate
SMILESCCCCN1CCCC(Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c(C)c2CN)C1.CCOC=O
InChIInChI=1S/C22H30F3N5O2.C3H6O2/c1-3-4-9-30-10-5-6-15(13-30)27-21-18(12-26)14(2)20(28-29-21)17-8-7-16(11-19(17)31)32-22(23,24)25;1-2-5-3-4/h7-8,11,15,31H,3-6,9-10,12-13,26H2,1-2H3,(H,27,29);3H,2H2,1H3
InChIKeyBVUBWLSELVRIPL-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.37
Rot. Bonds10

About 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate

2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate (PubChem CID 178140282) has the molecular formula C25H36F3N5O4 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate.

Molecular Properties

Compound Name2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate
PubChem CID178140282
Molecular FormulaC25H36F3N5O4
Molecular Weight527.59 g/mol
Exact Mass527.27
IUPAC Name2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate
SMILESCCCCN1CCCC(Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c(C)c2CN)C1.CCOC=O
InChIInChI=1S/C22H30F3N5O2.C3H6O2/c1-3-4-9-30-10-5-6-15(13-30)27-21-18(12-26)14(2)20(28-29-21)17-8-7-16(11-19(17)31)32-22(23,24)25;1-2-5-3-4/h7-8,11,15,31H,3-6,9-10,12-13,26H2,1-2H3,(H,27,29);3H,2H2,1H3
InChIKeyBVUBWLSELVRIPL-UHFFFAOYSA-N
XLogP4.37
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
CID 178140809
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838
5-[[6-[4-(difluoromethoxy)-2-hydroxyphenyl]-4-(hydroxymethyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140487
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-6-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140581
ethyl 3-[(3R)-3-[[4-(aminomethyl)-6-[2-hydroxy-4-methoxy-6-(methoxymethyl)phenyl]pyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140396
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
methyl (2S,5R)-5-[[4-(aminomethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidine-2-carboxylate
CID 178140782
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
ethyl (2R,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylate
CID 178140257
2-[3-[[5-(2-hydroxy-4-methylphenyl)pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170258922

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate?
The IUPAC name of 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate (CID 178140282) is 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate.
What is the SMILES notation for 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate?
The canonical SMILES for 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate is CCCCN1CCCC(Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c(C)c2CN)C1.CCOC=O.
What is the InChIKey of 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate?
The InChIKey is BVUBWLSELVRIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2.C3H6O2/c1-3-4-9-30-10-5-6-15(13-30)27-21-18(12-26)14(2)20(28-29-21)17-8-7-16(11-19(17)31)32-22(23,24)25;1-2-5-3-4/h7-8,11,15,31H,3-6,9-10,12-13,26H2,1-2H3,(H,27,29);3H,2H2,1H3.
What are the key properties of 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate?
2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate has a molecular weight of 527.59 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate is sourced from PubChem (CID 178140282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).