[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C36H38F3N3O3 — CID 155390709

IUPAC[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(C)Cn1nc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C36H38F3N3O3/c1-22(2)21-42-30-11-7-10-26(16-24-12-14-28(15-13-24)36(37,38)39)31(30)32(41-42)33(43)40-29-19-35(20-29)17-27(18-35)34(44)45-23(3)25-8-5-4-6-9-25/h4-15,22-23,27,29H,16-21H2,1-3H3,(H,40,43)/t23-,27?,29?,35?/m0/s1
InChIKeySLXYMVGMZUDJGZ-BIUKOGQGSA-N
MW617.71 g/mol
LogP7.89
Rot. Bonds9

About [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155390709) has the molecular formula C36H38F3N3O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155390709
Molecular FormulaC36H38F3N3O3
Molecular Weight617.71 g/mol
Exact Mass617.29
IUPAC Name[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCC(C)Cn1nc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C36H38F3N3O3/c1-22(2)21-42-30-11-7-10-26(16-24-12-14-28(15-13-24)36(37,38)39)31(30)32(41-42)33(43)40-29-19-35(20-29)17-27(18-35)34(44)45-23(3)25-8-5-4-6-9-25/h4-15,22-23,27,29H,16-21H2,1-3H3,(H,40,43)/t23-,27?,29?,35?/m0/s1
InChIKeySLXYMVGMZUDJGZ-BIUKOGQGSA-N
XLogP7.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155390709) is [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CC(C)Cn1nc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c2c(Cc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is SLXYMVGMZUDJGZ-BIUKOGQGSA-N. The full InChI is InChI=1S/C36H38F3N3O3/c1-22(2)21-42-30-11-7-10-26(16-24-12-14-28(15-13-24)36(37,38)39)31(30)32(41-42)33(43)40-29-19-35(20-29)17-27(18-35)34(44)45-23(3)25-8-5-4-6-9-25/h4-15,22-23,27,29H,16-21H2,1-3H3,(H,40,43)/t23-,27?,29?,35?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
[(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155390709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).