2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone

C28H26FN3O2 — CID 58034000

IUPAC2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone
SMILESO=C(CC1CCC(C(=O)Cc2ccn(-c3ccccc3F)n2)CC1)c1ccc2ccccc2n1
InChIInChI=1S/C28H26FN3O2/c29-23-6-2-4-8-26(23)32-16-15-22(31-32)18-27(33)21-11-9-19(10-12-21)17-28(34)25-14-13-20-5-1-3-7-24(20)30-25/h1-8,13-16,19,21H,9-12,17-18H2
InChIKeyCHQZSQJDXOJALQ-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.75
Rot. Bonds7

About 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone

2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone (PubChem CID 58034000) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone.

Molecular Properties

Compound Name2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone
PubChem CID58034000
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC Name2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone
SMILESO=C(CC1CCC(C(=O)Cc2ccn(-c3ccccc3F)n2)CC1)c1ccc2ccccc2n1
InChIInChI=1S/C28H26FN3O2/c29-23-6-2-4-8-26(23)32-16-15-22(31-32)18-27(33)21-11-9-19(10-12-21)17-28(34)25-14-13-20-5-1-3-7-24(20)30-25/h1-8,13-16,19,21H,9-12,17-18H2
InChIKeyCHQZSQJDXOJALQ-UHFFFAOYSA-N
XLogP5.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone?
The IUPAC name of 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone (CID 58034000) is 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone.
What is the SMILES notation for 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone?
The canonical SMILES for 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone is O=C(CC1CCC(C(=O)Cc2ccn(-c3ccccc3F)n2)CC1)c1ccc2ccccc2n1.
What is the InChIKey of 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone?
The InChIKey is CHQZSQJDXOJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c29-23-6-2-4-8-26(23)32-16-15-22(31-32)18-27(33)21-11-9-19(10-12-21)17-28(34)25-14-13-20-5-1-3-7-24(20)30-25/h1-8,13-16,19,21H,9-12,17-18H2.
What are the key properties of 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone?
2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone has a molecular weight of 455.53 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]-1-quinolin-2-ylethanone is sourced from PubChem (CID 58034000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).