(Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

C24H24FN5O2 — CID 136950074

IUPAC(Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(C3OCCO3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H24FN5O2/c25-17-5-1-4-16(14-17)21-8-3-11-30(21)22(26)9-10-23-27-15-20(29-23)18-6-2-7-19(28-18)24-31-12-13-32-24/h1-2,4-7,9-10,14-15,21,24,26H,3,8,11-13H2,(H,27,29)/b10-9-,26-22-
InChIKeyWOOZIWMBTKIKOW-TXVBKZQUSA-N
MW433.49 g/mol
LogP4.48
Rot. Bonds5

About (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine

(Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (PubChem CID 136950074) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
PubChem CID136950074
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2cccc(C3OCCO3)n2)[nH]1)N1CCCC1c1cccc(F)c1
InChIInChI=1S/C24H24FN5O2/c25-17-5-1-4-16(14-17)21-8-3-11-30(21)22(26)9-10-23-27-15-20(29-23)18-6-2-7-19(28-18)24-31-12-13-32-24/h1-2,4-7,9-10,14-15,21,24,26H,3,8,11-13H2,(H,27,29)/b10-9-,26-22-
InChIKeyWOOZIWMBTKIKOW-TXVBKZQUSA-N
XLogP4.48
TPSA87.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
The IUPAC name of (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine (CID 136950074) is (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine.
What is the SMILES notation for (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
The canonical SMILES for (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2cccc(C3OCCO3)n2)[nH]1)N1CCCC1c1cccc(F)c1.
What is the InChIKey of (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
The InChIKey is WOOZIWMBTKIKOW-TXVBKZQUSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-17-5-1-4-16(14-17)21-8-3-11-30(21)22(26)9-10-23-27-15-20(29-23)18-6-2-7-19(28-18)24-31-12-13-32-24/h1-2,4-7,9-10,14-15,21,24,26H,3,8,11-13H2,(H,27,29)/b10-9-,26-22-.
What are the key properties of (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine?
(Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine has a molecular weight of 433.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[6-(1,3-dioxolan-2-yl)-2-pyridinyl]-1H-imidazol-2-yl]-1-[2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 136950074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).