(2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide

C24H24FN3O — CID 170028740

IUPAC(2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide
SMILESC=C/C(=C(C)\C=C(/C)C(=O)N(C)Cc1cccc2cn[nH]c12)c1cccc(F)c1
InChIInChI=1S/C24H24FN3O/c1-5-22(18-8-7-11-21(25)13-18)16(2)12-17(3)24(29)28(4)15-20-10-6-9-19-14-26-27-23(19)20/h5-14H,1,15H2,2-4H3,(H,26,27)/b17-12+,22-16+
InChIKeyVGKUAWNDRFYGGB-SIUKEETGSA-N
MW389.47 g/mol
LogP5.27
Rot. Bonds6

About (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide

(2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide (PubChem CID 170028740) has the molecular formula C24H24FN3O and a molecular weight of 389.47 g/mol. Its IUPAC name is (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide
PubChem CID170028740
Molecular FormulaC24H24FN3O
Molecular Weight389.47 g/mol
Exact Mass389.19
IUPAC Name(2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide
SMILESC=C/C(=C(C)\C=C(/C)C(=O)N(C)Cc1cccc2cn[nH]c12)c1cccc(F)c1
InChIInChI=1S/C24H24FN3O/c1-5-22(18-8-7-11-21(25)13-18)16(2)12-17(3)24(29)28(4)15-20-10-6-9-19-14-26-27-23(19)20/h5-14H,1,15H2,2-4H3,(H,26,27)/b17-12+,22-16+
InChIKeyVGKUAWNDRFYGGB-SIUKEETGSA-N
XLogP5.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide (CID 170028740) is (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide is C=C/C(=C(C)\C=C(/C)C(=O)N(C)Cc1cccc2cn[nH]c12)c1cccc(F)c1.
What is the InChIKey of (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide?
The InChIKey is VGKUAWNDRFYGGB-SIUKEETGSA-N. The full InChI is InChI=1S/C24H24FN3O/c1-5-22(18-8-7-11-21(25)13-18)16(2)12-17(3)24(29)28(4)15-20-10-6-9-19-14-26-27-23(19)20/h5-14H,1,15H2,2-4H3,(H,26,27)/b17-12+,22-16+.
What are the key properties of (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide?
(2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide has a molecular weight of 389.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N,2,4-trimethylhepta-2,4,6-trienamide is sourced from PubChem (CID 170028740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).