N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)

C21H23F7N4O7 — CID 175719010

IUPACN-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC12CCC(NC(=O)COc3cc(F)c4cn[nH]c4c3)(CC1)C[C@@H]2O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4O3.2C2HF3O2/c18-12-5-10(6-13-11(12)8-20-22-13)25-9-15(24)21-16-1-3-17(19,4-2-16)14(23)7-16;2*3-2(4,5)1(6)7/h5-6,8,14,23H,1-4,7,9,19H2,(H,20,22)(H,21,24);2*(H,6,7)/t14-,16?,17?;;/m0../s1
InChIKeyNYGYLRZFIXOYRG-XGTJKEAZSA-N
MW576.42 g/mol
LogP2.24
Rot. Bonds4

About N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)

N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175719010) has the molecular formula C21H23F7N4O7 and a molecular weight of 576.42 g/mol. Its IUPAC name is N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175719010
Molecular FormulaC21H23F7N4O7
Molecular Weight576.42 g/mol
Exact Mass576.15
IUPAC NameN-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC12CCC(NC(=O)COc3cc(F)c4cn[nH]c4c3)(CC1)C[C@@H]2O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4O3.2C2HF3O2/c18-12-5-10(6-13-11(12)8-20-22-13)25-9-15(24)21-16-1-3-17(19,4-2-16)14(23)7-16;2*3-2(4,5)1(6)7/h5-6,8,14,23H,1-4,7,9,19H2,(H,20,22)(H,21,24);2*(H,6,7)/t14-,16?,17?;;/m0../s1
InChIKeyNYGYLRZFIXOYRG-XGTJKEAZSA-N
XLogP2.24
TPSA187.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.42
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(1H-indazol-6-yloxy)acetamide
CID 155092876
N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 142585625
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585918
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155634440
N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155303010
N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]acetamide
CID 138609652
N-[(2R)-4-[[2-(3-fluoro-4-methylsulfonylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 154698959

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 175719010) is N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid) is NC12CCC(NC(=O)COc3cc(F)c4cn[nH]c4c3)(CC1)C[C@@H]2O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NYGYLRZFIXOYRG-XGTJKEAZSA-N. The full InChI is InChI=1S/C17H21FN4O3.2C2HF3O2/c18-12-5-10(6-13-11(12)8-20-22-13)25-9-15(24)21-16-1-3-17(19,4-2-16)14(23)7-16;2*3-2(4,5)1(6)7/h5-6,8,14,23H,1-4,7,9,19H2,(H,20,22)(H,21,24);2*(H,6,7)/t14-,16?,17?;;/m0../s1.
What are the key properties of N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-amino-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[(4-fluoro-1H-indazol-6-yl)oxy]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175719010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).