ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C32H36FN3O3 — CID 11541034

IUPACethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1
InChIInChI=1S/C32H36FN3O3/c1-2-39-32(38)27-22-13-14-23(19-22)28(27)34-31(37)29-26-10-6-9-21(12-11-20-7-4-3-5-8-20)30(26)36(35-29)25-17-15-24(33)16-18-25/h3-5,7-8,15-18,21-23,27-28H,2,6,9-14,19H2,1H3,(H,34,37)
InChIKeyADXFXLCURGGHKK-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.77
Rot. Bonds8

About ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11541034) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11541034
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Nameethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1
InChIInChI=1S/C32H36FN3O3/c1-2-39-32(38)27-22-13-14-23(19-22)28(27)34-31(37)29-26-10-6-9-21(12-11-20-7-4-3-5-8-20)30(26)36(35-29)25-17-15-24(33)16-18-25/h3-5,7-8,15-18,21-23,27-28H,2,6,9-14,19H2,1H3,(H,34,37)
InChIKeyADXFXLCURGGHKK-UHFFFAOYSA-N
XLogP5.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 11541034) is ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C2CCC(C2)C1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2CCc1ccccc1.
What is the InChIKey of ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ADXFXLCURGGHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-2-39-32(38)27-22-13-14-23(19-22)28(27)34-31(37)29-26-10-6-9-21(12-11-20-7-4-3-5-8-20)30(26)36(35-29)25-17-15-24(33)16-18-25/h3-5,7-8,15-18,21-23,27-28H,2,6,9-14,19H2,1H3,(H,34,37).
What are the key properties of ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-fluorophenyl)-7-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11541034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).