2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one

C28H26FN7O2 — CID 155924836

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one
SMILESO=C(c1cnccn1)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1
InChIInChI=1S/C28H26FN7O2/c29-20-10-7-18(8-11-20)9-12-21-25(19-4-3-15-35(17-19)27(38)24-16-30-13-14-31-24)34-36(26(21)37)28-32-22-5-1-2-6-23(22)33-28/h1-2,5-8,10-11,13-14,16,19,34H,3-4,9,12,15,17H2,(H,32,33)
InChIKeyUKQRMSRGPKAVMZ-UHFFFAOYSA-N
MW511.56 g/mol
LogP3.78
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one (PubChem CID 155924836) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one
PubChem CID155924836
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one
SMILESO=C(c1cnccn1)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1
InChIInChI=1S/C28H26FN7O2/c29-20-10-7-18(8-11-20)9-12-21-25(19-4-3-15-35(17-19)27(38)24-16-30-13-14-31-24)34-36(26(21)37)28-32-22-5-1-2-6-23(22)33-28/h1-2,5-8,10-11,13-14,16,19,34H,3-4,9,12,15,17H2,(H,32,33)
InChIKeyUKQRMSRGPKAVMZ-UHFFFAOYSA-N
XLogP3.78
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one (CID 155924836) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one is O=C(c1cnccn1)N1CCCC(c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one?
The InChIKey is UKQRMSRGPKAVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-20-10-7-18(8-11-20)9-12-21-25(19-4-3-15-35(17-19)27(38)24-16-30-13-14-31-24)34-36(26(21)37)28-32-22-5-1-2-6-23(22)33-28/h1-2,5-8,10-11,13-14,16,19,34H,3-4,9,12,15,17H2,(H,32,33).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one has a molecular weight of 511.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(pyrazine-2-carbonyl)piperidin-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 155924836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).