7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C26H34FN3O — CID 11676194

IUPAC7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCC1CCCc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(F)cc3)c21
InChIInChI=1S/C26H34FN3O/c1-5-16-7-6-8-20-21(29-30(22(16)20)19-11-9-18(27)10-12-19)23(31)28-24-25(2,3)17-13-14-26(24,4)15-17/h9-12,16-17,24H,5-8,13-15H2,1-4H3,(H,28,31)
InChIKeyCLXBLXPQQYSCKJ-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.79
Rot. Bonds4

About 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 11676194) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID11676194
Molecular FormulaC26H34FN3O
Molecular Weight423.58 g/mol
Exact Mass423.27
IUPAC Name7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCC1CCCc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(F)cc3)c21
InChIInChI=1S/C26H34FN3O/c1-5-16-7-6-8-20-21(29-30(22(16)20)19-11-9-18(27)10-12-19)23(31)28-24-25(2,3)17-13-14-26(24,4)15-17/h9-12,16-17,24H,5-8,13-15H2,1-4H3,(H,28,31)
InChIKeyCLXBLXPQQYSCKJ-UHFFFAOYSA-N
XLogP5.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 11676194) is 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCC1CCCc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn(-c3ccc(F)cc3)c21.
What is the InChIKey of 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is CLXBLXPQQYSCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-5-16-7-6-8-20-21(29-30(22(16)20)19-11-9-18(27)10-12-19)23(31)28-24-25(2,3)17-13-14-26(24,4)15-17/h9-12,16-17,24H,5-8,13-15H2,1-4H3,(H,28,31).
What are the key properties of 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 11676194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).