[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

C32H35FN4O2 — CID 58235231

IUPAC[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCCc1ccc(C#Cc2c(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c(F)c3)ccnc2CC)cn1
InChIInChI=1S/C32H35FN4O2/c1-3-25-8-5-23(22-35-25)6-9-28-27(11-14-34-31(28)4-2)24-7-10-29(30(33)21-24)32(38)37-17-15-36(16-18-37)26-12-19-39-20-13-26/h5,7-8,10-11,14,21-22,26H,3-4,12-13,15-20H2,1-2H3
InChIKeyRWTJQHHDQOPTAT-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.74
Rot. Bonds5

About [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 58235231) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
PubChem CID58235231
Molecular FormulaC32H35FN4O2
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC Name[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
SMILESCCc1ccc(C#Cc2c(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c(F)c3)ccnc2CC)cn1
InChIInChI=1S/C32H35FN4O2/c1-3-25-8-5-23(22-35-25)6-9-28-27(11-14-34-31(28)4-2)24-7-10-29(30(33)21-24)32(38)37-17-15-36(16-18-37)26-12-19-39-20-13-26/h5,7-8,10-11,14,21-22,26H,3-4,12-13,15-20H2,1-2H3
InChIKeyRWTJQHHDQOPTAT-UHFFFAOYSA-N
XLogP4.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 57394195
CID 57394195
CID 1148103
CID 1148103
CID 11993730
CID 11993730
CID 16040587
CID 16040587
CID 16040939
CID 16040939
CID 16040940
CID 16040940
CID 16040941
CID 16040941
CID 16041119
CID 16041119
CID 16041483
CID 16041483
CID 46879509
CID 46879509
CID 129053899
CID 129053899
CID 16040758
CID 16040758

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 58235231) is [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ccc(C#Cc2c(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c(F)c3)ccnc2CC)cn1.
What is the InChIKey of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
The InChIKey is RWTJQHHDQOPTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-3-25-8-5-23(22-35-25)6-9-28-27(11-14-34-31(28)4-2)24-7-10-29(30(33)21-24)32(38)37-17-15-36(16-18-37)26-12-19-39-20-13-26/h5,7-8,10-11,14,21-22,26H,3-4,12-13,15-20H2,1-2H3.
What are the key properties of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?
[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 526.66 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58235231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).