6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid

C25H23F3N2O4 — CID 161054377

IUPAC6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1cccc2cnn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)34-19-6-4-15(5-7-19)14-30-22-17(13-29-30)2-1-3-20(22)21(31)8-16-9-24(10-16)11-18(12-24)23(32)33/h1-7,13,16,18H,8-12,14H2,(H,32,33)
InChIKeyPYQPSFWPSCFQPX-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.45
Rot. Bonds7

About 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid

6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 161054377) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID161054377
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(CC1CC2(C1)CC(C(=O)O)C2)c1cccc2cnn(Cc3ccc(OC(F)(F)F)cc3)c12
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)34-19-6-4-15(5-7-19)14-30-22-17(13-29-30)2-1-3-20(22)21(31)8-16-9-24(10-16)11-18(12-24)23(32)33/h1-7,13,16,18H,8-12,14H2,(H,32,33)
InChIKeyPYQPSFWPSCFQPX-UHFFFAOYSA-N
XLogP5.45
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid (CID 161054377) is 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid is O=C(CC1CC2(C1)CC(C(=O)O)C2)c1cccc2cnn(Cc3ccc(OC(F)(F)F)cc3)c12.
What is the InChIKey of 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is PYQPSFWPSCFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c26-25(27,28)34-19-6-4-15(5-7-19)14-30-22-17(13-29-30)2-1-3-20(22)21(31)8-16-9-24(10-16)11-18(12-24)23(32)33/h1-7,13,16,18H,8-12,14H2,(H,32,33).
What are the key properties of 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid?
6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 472.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]indazol-7-yl]ethyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 161054377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).