1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid

C27H27F3N4O4 — CID 117075285

IUPAC1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ccc3c(cnn3-c3cccc(OCCN4CCOCC4)c3)c2)cc1
InChIInChI=1S/C25H26N4O2.C2HF3O2/c1-2-5-21(6-3-1)27-22-9-10-25-20(17-22)19-26-29(25)23-7-4-8-24(18-23)31-16-13-28-11-14-30-15-12-28;3-2(4,5)1(6)7/h1-10,17-19,27H,11-16H2;(H,6,7)
InChIKeyNNIUSJWWZTVASU-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.11
Rot. Bonds7

About 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid

1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 117075285) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID117075285
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC Name1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Nc2ccc3c(cnn3-c3cccc(OCCN4CCOCC4)c3)c2)cc1
InChIInChI=1S/C25H26N4O2.C2HF3O2/c1-2-5-21(6-3-1)27-22-9-10-25-20(17-22)19-26-29(25)23-7-4-8-24(18-23)31-16-13-28-11-14-30-15-12-28;3-2(4,5)1(6)7/h1-10,17-19,27H,11-16H2;(H,6,7)
InChIKeyNNIUSJWWZTVASU-UHFFFAOYSA-N
XLogP5.11
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[1-(2-fluorophenyl)indazol-4-yl]oxyethyl]carbamate
CID 127046804
4-[4-(6-cyclobutyloxyindazol-1-yl)-2,6-difluoro-N-methylanilino]butanoic acid
CID 121447549
2-[1-[4-(6-Cyclobutyloxyindazol-1-yl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447099
5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 117072719
N-(2-chlorophenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]indazol-5-amine;2,2,2-trifluoroacetic acid
CID 117075287
(6-{2-[2-methyl-5-(4-trifluoromethoxy-phenyl)-2H-pyrazol-3-yl]-ethoxy}-indol-1-yl)-acetic acid
CID 11597776
1,1,1-Trifluoro-3-(3-morpholin-4-ylphenoxy)-2-(1-phenylindazol-5-yl)propan-2-ol
CID 57943371
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(3-morpholin-4-ylphenoxy)propan-2-ol
CID 57943649
1,1,1-Trifluoro-2-[1-(4-fluorophenyl)indazol-5-yl]-3-(3-phenoxyanilino)propan-2-ol
CID 57943843
2,2,2-trifluoro-N-((1R,2S)-1-(1-(3-(morpholinomethyl)phenyl)-1H-indazol-5-yloxy)-1-phenylpropan-2-yl)acetamide
CID 59339644
2-[4-[1-[(4-pentoxyphenyl)methyl]-6-[(E)-2-piperidin-4-ylethenyl]indazol-3-yl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 67701433
[(2S)-1-[4-(6-ethoxyindazol-2-yl)-3-fluorophenoxy]propan-2-yl]carbamic acid
CID 67777022

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid (CID 117075285) is 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Nc2ccc3c(cnn3-c3cccc(OCCN4CCOCC4)c3)c2)cc1.
What is the InChIKey of 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NNIUSJWWZTVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C2HF3O2/c1-2-5-21(6-3-1)27-22-9-10-25-20(17-22)19-26-29(25)23-7-4-8-24(18-23)31-16-13-28-11-14-30-15-12-28;3-2(4,5)1(6)7/h1-10,17-19,27H,11-16H2;(H,6,7).
What are the key properties of 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid?
1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 528.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-morpholin-4-ylethoxy)phenyl]-N-phenylindazol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).