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

C30H32FN3O3 — CID 59836417

IUPACethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2c1ccccc1
InChIInChI=1S/C30H32FN3O3/c1-2-37-30(36)25-19-11-12-20(17-19)26(25)32-29(35)27-24-10-6-9-23(18-7-4-3-5-8-18)28(24)34(33-27)22-15-13-21(31)14-16-22/h3-5,7-8,13-16,19-20,23,25-26H,2,6,9-12,17H2,1H3,(H,32,35)/t19?,20?,23?,25-,26+/m0/s1
InChIKeyQHCAQZYSHIKLBA-LGWMAXLESA-N
MW501.60 g/mol
LogP5.19
Rot. Bonds6

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

ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59836417) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59836417
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Nameethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2c1ccccc1
InChIInChI=1S/C30H32FN3O3/c1-2-37-30(36)25-19-11-12-20(17-19)26(25)32-29(35)27-24-10-6-9-23(18-7-4-3-5-8-18)28(24)34(33-27)22-15-13-21(31)14-16-22/h3-5,7-8,13-16,19-20,23,25-26H,2,6,9-12,17H2,1H3,(H,32,35)/t19?,20?,23?,25-,26+/m0/s1
InChIKeyQHCAQZYSHIKLBA-LGWMAXLESA-N
XLogP5.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 59836417) is ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QHCAQZYSHIKLBA-LGWMAXLESA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-2-37-30(36)25-19-11-12-20(17-19)26(25)32-29(35)27-24-10-6-9-23(18-7-4-3-5-8-18)28(24)34(33-27)22-15-13-21(31)14-16-22/h3-5,7-8,13-16,19-20,23,25-26H,2,6,9-12,17H2,1H3,(H,32,35)/t19?,20?,23?,25-,26+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[[1-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59836417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).