4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole

C28H25FN6 — CID 154654086

IUPAC4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESFc1cccc(-c2cccc3[nH]c(-c4[nH]ncc4/C=C/c4cncc(CN5CCCC5)c4)nc23)c1
InChIInChI=1S/C28H25FN6/c29-23-6-3-5-21(14-23)24-7-4-8-25-27(24)33-28(32-25)26-22(17-31-34-26)10-9-19-13-20(16-30-15-19)18-35-11-1-2-12-35/h3-10,13-17H,1-2,11-12,18H2,(H,31,34)(H,32,33)/b10-9+
InChIKeyVZQFSRXTGQPRNG-MDZDMXLPSA-N
MW464.55 g/mol
LogP5.92
Rot. Bonds6

About 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole

4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole (PubChem CID 154654086) has the molecular formula C28H25FN6 and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole
PubChem CID154654086
Molecular FormulaC28H25FN6
Molecular Weight464.55 g/mol
Exact Mass464.21
IUPAC Name4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESFc1cccc(-c2cccc3[nH]c(-c4[nH]ncc4/C=C/c4cncc(CN5CCCC5)c4)nc23)c1
InChIInChI=1S/C28H25FN6/c29-23-6-3-5-21(14-23)24-7-4-8-25-27(24)33-28(32-25)26-22(17-31-34-26)10-9-19-13-20(16-30-15-19)18-35-11-1-2-12-35/h3-10,13-17H,1-2,11-12,18H2,(H,31,34)(H,32,33)/b10-9+
InChIKeyVZQFSRXTGQPRNG-MDZDMXLPSA-N
XLogP5.92
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole (CID 154654086) is 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole is Fc1cccc(-c2cccc3[nH]c(-c4[nH]ncc4/C=C/c4cncc(CN5CCCC5)c4)nc23)c1.
What is the InChIKey of 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The InChIKey is VZQFSRXTGQPRNG-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H25FN6/c29-23-6-3-5-21(14-23)24-7-4-8-25-27(24)33-28(32-25)26-22(17-31-34-26)10-9-19-13-20(16-30-15-19)18-35-11-1-2-12-35/h3-10,13-17H,1-2,11-12,18H2,(H,31,34)(H,32,33)/b10-9+.
What are the key properties of 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole has a molecular weight of 464.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-[4-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-pyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 154654086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).