2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C23H22F3N3O3 — CID 158514471

IUPAC2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(O)c3[nH]nc4cccc(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)15-6-4-13(5-7-15)8-14-2-1-3-16-18(14)19(29-28-16)20(32)27-22-10-21(11-22,12-22)9-17(30)31/h1-7,20,27,32H,8-12H2,(H,28,29)(H,30,31)
InChIKeyHLLPKYYVZROFRC-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.15
Rot. Bonds7

About 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 158514471) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID158514471
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(O)c3[nH]nc4cccc(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)15-6-4-13(5-7-15)8-14-2-1-3-16-18(14)19(29-28-16)20(32)27-22-10-21(11-22,12-22)9-17(30)31/h1-7,20,27,32H,8-12H2,(H,28,29)(H,30,31)
InChIKeyHLLPKYYVZROFRC-UHFFFAOYSA-N
XLogP4.15
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 155391692
methyl 2-[3-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetate
CID 155390857
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241
sodium;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
CID 167655474
methane;methyl 2-(3-amino-1-bicyclo[1.1.1]pentanyl)acetate;methyl 2-[3-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetate;8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxylic acid
CID 167599489
4-[[1-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 155402456
5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2H-tetrazole
CID 157133438
1-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 155391288
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797
methyl 4-[1-[[2-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
CID 155390777
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 158514471) is 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(NC(O)c3[nH]nc4cccc(Cc5ccc(C(F)(F)F)cc5)c34)(C1)C2.
What is the InChIKey of 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is HLLPKYYVZROFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)15-6-4-13(5-7-15)8-14-2-1-3-16-18(14)19(29-28-16)20(32)27-22-10-21(11-22,12-22)9-17(30)31/h1-7,20,27,32H,8-12H2,(H,28,29)(H,30,31).
What are the key properties of 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]-2H-indazol-3-yl]methyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 158514471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).