N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine

C28H29F3N8O3 — CID 171067186

IUPACN-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
SMILESFC(F)(F)Oc1cc(CNCCCCOCCNc2cc(-c3ccnnc3)cc3[nH]ncc23)cc(Oc2cn[nH]c2)c1
InChIInChI=1S/C28H29F3N8O3/c29-28(30,31)42-23-10-19(9-22(13-23)41-24-16-36-37-17-24)14-32-4-1-2-7-40-8-6-33-26-11-21(20-3-5-34-35-15-20)12-27-25(26)18-38-39-27/h3,5,9-13,15-18,32-33H,1-2,4,6-8,14H2,(H,36,37)(H,38,39)
InChIKeyCCYZSVWTVXNQSU-UHFFFAOYSA-N
MW582.59 g/mol
LogP5.43
Rot. Bonds15

About N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine

N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine (PubChem CID 171067186) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
PubChem CID171067186
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC NameN-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine
SMILESFC(F)(F)Oc1cc(CNCCCCOCCNc2cc(-c3ccnnc3)cc3[nH]ncc23)cc(Oc2cn[nH]c2)c1
InChIInChI=1S/C28H29F3N8O3/c29-28(30,31)42-23-10-19(9-22(13-23)41-24-16-36-37-17-24)14-32-4-1-2-7-40-8-6-33-26-11-21(20-3-5-34-35-15-20)12-27-25(26)18-38-39-27/h3,5,9-13,15-18,32-33H,1-2,4,6-8,14H2,(H,36,37)(H,38,39)
InChIKeyCCYZSVWTVXNQSU-UHFFFAOYSA-N
XLogP5.43
TPSA134.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-[[3-methoxy-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067064
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
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-(methoxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,2-oxazol-4-yl)-1H-indazol-4-amine
CID 171066756
2-[3-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171067160
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
N-[[3-(1,3-oxazol-5-ylmethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)oxy]ethoxy]butan-1-amine
CID 171066734
N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(1,3-oxazol-4-yl)-1H-indazol-4-amine
CID 171067091
1-[3-chloro-5-[[4-[2-[(6-pyridazin-4-yl-1H-indazol-4-yl)amino]ethoxy]butylamino]methyl]phenyl]cyclopropane-1-carbonitrile
CID 171066892
7-chloro-N-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridin-4-yl-1H-indazol-4-amine
CID 171067881
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine?
The IUPAC name of N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine (CID 171067186) is N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine.
What is the SMILES notation for N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine?
The canonical SMILES for N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine is FC(F)(F)Oc1cc(CNCCCCOCCNc2cc(-c3ccnnc3)cc3[nH]ncc23)cc(Oc2cn[nH]c2)c1.
What is the InChIKey of N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine?
The InChIKey is CCYZSVWTVXNQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c29-28(30,31)42-23-10-19(9-22(13-23)41-24-16-36-37-17-24)14-32-4-1-2-7-40-8-6-33-26-11-21(20-3-5-34-35-15-20)12-27-25(26)18-38-39-27/h3,5,9-13,15-18,32-33H,1-2,4,6-8,14H2,(H,36,37)(H,38,39).
What are the key properties of N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine?
N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine has a molecular weight of 582.59 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-pyridazin-4-yl-1H-indazol-4-amine is sourced from PubChem (CID 171067186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).