4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one

C26H29F3N6O4 — CID 171067310

IUPAC4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
SMILESO=c1cc(-c2cc(NCCOCCCCNCc3cc(CO)cc(OC(F)(F)F)c3)c3cn[nH]c3c2)cn[nH]1
InChIInChI=1S/C26H29F3N6O4/c27-26(28,29)39-21-8-17(7-18(9-21)16-36)13-30-3-1-2-5-38-6-4-31-23-10-19(11-24-22(23)15-33-34-24)20-12-25(37)35-32-14-20/h7-12,14-15,30-31,36H,1-6,13,16H2,(H,33,34)(H,35,37)
InChIKeyYNXVPJSEYUBECZ-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.70
Rot. Bonds14

About 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one

4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one (PubChem CID 171067310) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
PubChem CID171067310
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
SMILESO=c1cc(-c2cc(NCCOCCCCNCc3cc(CO)cc(OC(F)(F)F)c3)c3cn[nH]c3c2)cn[nH]1
InChIInChI=1S/C26H29F3N6O4/c27-26(28,29)39-21-8-17(7-18(9-21)16-36)13-30-3-1-2-5-38-6-4-31-23-10-19(11-24-22(23)15-33-34-24)20-12-25(37)35-32-14-20/h7-12,14-15,30-31,36H,1-6,13,16H2,(H,33,34)(H,35,37)
InChIKeyYNXVPJSEYUBECZ-UHFFFAOYSA-N
XLogP3.70
TPSA137.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[[3-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
CID 171067186
N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067064
N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067151
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-amine
CID 171066880
4-[4-[2-[4-[[3-(1H-pyrazol-4-ylamino)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
CID 171067017
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
2-[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171066943
2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-pyrazolo[5,4-b]pyridin-4-yl]amino]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171067103
2-[3-[[4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol
CID 171066791
2-[3-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171067160
2-[3-[[4-[2-[[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]ethanol
CID 171066904

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one (CID 171067310) is 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one is O=c1cc(-c2cc(NCCOCCCCNCc3cc(CO)cc(OC(F)(F)F)c3)c3cn[nH]c3c2)cn[nH]1.
What is the InChIKey of 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one?
The InChIKey is YNXVPJSEYUBECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c27-26(28,29)39-21-8-17(7-18(9-21)16-36)13-30-3-1-2-5-38-6-4-31-23-10-19(11-24-22(23)15-33-34-24)20-12-25(37)35-32-14-20/h7-12,14-15,30-31,36H,1-6,13,16H2,(H,33,34)(H,35,37).
What are the key properties of 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one?
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one has a molecular weight of 546.55 g/mol, XLogP of 3.70, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 171067310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).