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

C26H36FN3O — CID 143116557

IUPAC(3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide
SMILESCCC1CCC[C@@H]2C(C(=O)NC3C4(C)CCC(C4)C3(C)C)=NN(c3ccc(F)cc3)C12
InChIInChI=1S/C26H36FN3O/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/h9-12,16-17,20,22,24H,5-8,13-15H2,1-4H3,(H,28,31)/t16?,17?,20-,22?,24?,26?/m1/s1
InChIKeyVDWMTYZFTPZGGN-XWVRBVHASA-N
MW425.59 g/mol
LogP5.53
Rot. Bonds4

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

(3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide (PubChem CID 143116557) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide
PubChem CID143116557
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name(3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide
SMILESCCC1CCC[C@@H]2C(C(=O)NC3C4(C)CCC(C4)C3(C)C)=NN(c3ccc(F)cc3)C12
InChIInChI=1S/C26H36FN3O/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/h9-12,16-17,20,22,24H,5-8,13-15H2,1-4H3,(H,28,31)/t16?,17?,20-,22?,24?,26?/m1/s1
InChIKeyVDWMTYZFTPZGGN-XWVRBVHASA-N
XLogP5.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide?
The IUPAC name of (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide (CID 143116557) is (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide.
What is the SMILES notation for (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide?
The canonical SMILES for (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide is CCC1CCC[C@@H]2C(C(=O)NC3C4(C)CCC(C4)C3(C)C)=NN(c3ccc(F)cc3)C12.
What is the InChIKey of (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide?
The InChIKey is VDWMTYZFTPZGGN-XWVRBVHASA-N. The full InChI is InChI=1S/C26H36FN3O/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/h9-12,16-17,20,22,24H,5-8,13-15H2,1-4H3,(H,28,31)/t16?,17?,20-,22?,24?,26?/m1/s1.
What are the key properties of (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide?
(3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide has a molecular weight of 425.59 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-ethyl-1-(4-fluorophenyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-3a,4,5,6,7,7a-hexahydroindazole-3-carboxamide is sourced from PubChem (CID 143116557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).