3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide

C26H26F3N7O4 — CID 171067044

IUPAC3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide
SMILESN#Cc1[nH]ncc1-c1cc(OCCOCCCCNCc2cc(OC(F)(F)F)cc(C(N)=O)c2)c2cn[nH]c2c1
InChIInChI=1S/C26H26F3N7O4/c27-26(28,29)40-19-8-16(7-18(9-19)25(31)37)13-32-3-1-2-4-38-5-6-39-24-11-17(10-22-21(24)15-34-35-22)20-14-33-36-23(20)12-30/h7-11,14-15,32H,1-6,13H2,(H2,31,37)(H,33,36)(H,34,35)
InChIKeyGONTWONVVCQFIW-UHFFFAOYSA-N
MW557.53 g/mol
LogP3.79
Rot. Bonds14

About 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide

3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide (PubChem CID 171067044) has the molecular formula C26H26F3N7O4 and a molecular weight of 557.53 g/mol. Its IUPAC name is 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide
PubChem CID171067044
Molecular FormulaC26H26F3N7O4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Name3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide
SMILESN#Cc1[nH]ncc1-c1cc(OCCOCCCCNCc2cc(OC(F)(F)F)cc(C(N)=O)c2)c2cn[nH]c2c1
InChIInChI=1S/C26H26F3N7O4/c27-26(28,29)40-19-8-16(7-18(9-19)25(31)37)13-32-3-1-2-4-38-5-6-39-24-11-17(10-22-21(24)15-34-35-22)20-14-33-36-23(20)12-30/h7-11,14-15,32H,1-6,13H2,(H2,31,37)(H,33,36)(H,34,35)
InChIKeyGONTWONVVCQFIW-UHFFFAOYSA-N
XLogP3.79
TPSA163.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171066726
4-[4-[2-(4-aminobutoxy)ethoxy]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
CID 171066883
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
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-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)phenoxy]ethanol
CID 171066822
N-[[3-(2-methoxyethyl)-5-(trifluoromethoxy)phenyl]methyl]-4-[2-[[6-(thiadiazol-5-yl)-1H-indazol-4-yl]oxy]ethoxy]butan-1-amine
CID 171067316
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
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
[3-[[4-[2-[[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
CID 171066712
4-[4-[2-[4-[[3-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethylamino]-1H-indazol-6-yl]-1H-pyridazin-6-one
CID 171067310
N-[2-[4-[[3-(2-methoxyethoxy)-5-(trifluoromethoxy)phenyl]methylamino]butoxy]ethyl]-6-(thiadiazol-5-yl)-1H-indazol-4-amine
CID 171067151

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide (CID 171067044) is 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide is N#Cc1[nH]ncc1-c1cc(OCCOCCCCNCc2cc(OC(F)(F)F)cc(C(N)=O)c2)c2cn[nH]c2c1.
What is the InChIKey of 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is GONTWONVVCQFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O4/c27-26(28,29)40-19-8-16(7-18(9-19)25(31)37)13-32-3-1-2-4-38-5-6-39-24-11-17(10-22-21(24)15-34-35-22)20-14-33-36-23(20)12-30/h7-11,14-15,32H,1-6,13H2,(H2,31,37)(H,33,36)(H,34,35).
What are the key properties of 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide?
3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 557.53 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[6-(5-cyano-1H-pyrazol-4-yl)-1H-indazol-4-yl]oxy]ethoxy]butylamino]methyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 171067044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).