3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide

C26H25F2N3O — CID 57211146

IUPAC3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1cccnn1
InChIInChI=1S/C26H25F2N3O/c27-22-11-6-19(7-12-22)26(20-8-13-23(28)14-9-20)18-21(26)10-15-25(32)29-16-2-1-4-24-5-3-17-30-31-24/h3,5-15,17,21H,1-2,4,16,18H2,(H,29,32)/t21-/m1/s1
InChIKeyFXVJMRWYAMNAJI-OAQYLSRUSA-N
MW433.50 g/mol
LogP4.76
Rot. Bonds9

About 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide

3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide (PubChem CID 57211146) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
PubChem CID57211146
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1cccnn1
InChIInChI=1S/C26H25F2N3O/c27-22-11-6-19(7-12-22)26(20-8-13-23(28)14-9-20)18-21(26)10-15-25(32)29-16-2-1-4-24-5-3-17-30-31-24/h3,5-15,17,21H,1-2,4,16,18H2,(H,29,32)/t21-/m1/s1
InChIKeyFXVJMRWYAMNAJI-OAQYLSRUSA-N
XLogP4.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The IUPAC name of 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide (CID 57211146) is 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide is O=C(C=C[C@@H]1CC1(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1cccnn1.
What is the InChIKey of 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The InChIKey is FXVJMRWYAMNAJI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25F2N3O/c27-22-11-6-19(7-12-22)26(20-8-13-23(28)14-9-20)18-21(26)10-15-25(32)29-16-2-1-4-24-5-3-17-30-31-24/h3,5-15,17,21H,1-2,4,16,18H2,(H,29,32)/t21-/m1/s1.
What are the key properties of 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide has a molecular weight of 433.50 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 57211146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).