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

C26H25F2N3O — CID 22840504

IUPAC(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
SMILESO=C(/C=C/[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnn1
InChIInChI=1S/C26H25F2N3O/c27-22-8-3-6-19(16-22)26(20-7-4-9-23(28)17-20)18-21(26)12-13-25(32)29-14-2-1-10-24-11-5-15-30-31-24/h3-9,11-13,15-17,21H,1-2,10,14,18H2,(H,29,32)/b13-12+/t21-/m1/s1
InChIKeyUBRAXCXPCDFUHP-JNCYCUAHSA-N
MW433.50 g/mol
LogP4.76
Rot. Bonds9

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

(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide (PubChem CID 22840504) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
PubChem CID22840504
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
SMILESO=C(/C=C/[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnn1
InChIInChI=1S/C26H25F2N3O/c27-22-8-3-6-19(16-22)26(20-7-4-9-23(28)17-20)18-21(26)12-13-25(32)29-14-2-1-10-24-11-5-15-30-31-24/h3-9,11-13,15-17,21H,1-2,10,14,18H2,(H,29,32)/b13-12+/t21-/m1/s1
InChIKeyUBRAXCXPCDFUHP-JNCYCUAHSA-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 (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide (CID 22840504) is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide is O=C(/C=C/[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnn1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
The InChIKey is UBRAXCXPCDFUHP-JNCYCUAHSA-N. The full InChI is InChI=1S/C26H25F2N3O/c27-22-8-3-6-19(16-22)26(20-7-4-9-23(28)17-20)18-21(26)12-13-25(32)29-14-2-1-10-24-11-5-15-30-31-24/h3-9,11-13,15-17,21H,1-2,10,14,18H2,(H,29,32)/b13-12+/t21-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide?
(E)-3-[(1S)-2,2-bis(3-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 (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 22840504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).