ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate

C27H28FN5O3 — CID 154644662

IUPACethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCOc2nc(-c3ncccc3C)cc(-c3ccc(F)cc3)c2C#N)CC1
InChIInChI=1S/C27H28FN5O3/c1-3-35-27(34)33-13-11-32(12-14-33)15-16-36-26-23(18-29)22(20-6-8-21(28)9-7-20)17-24(31-26)25-19(2)5-4-10-30-25/h4-10,17H,3,11-16H2,1-2H3
InChIKeyKTYUZKVIKQCVOA-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.28
Rot. Bonds7

About ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate

ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate (PubChem CID 154644662) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
PubChem CID154644662
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Nameethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCOc2nc(-c3ncccc3C)cc(-c3ccc(F)cc3)c2C#N)CC1
InChIInChI=1S/C27H28FN5O3/c1-3-35-27(34)33-13-11-32(12-14-33)15-16-36-26-23(18-29)22(20-6-8-21(28)9-7-20)17-24(31-26)25-19(2)5-4-10-30-25/h4-10,17H,3,11-16H2,1-2H3
InChIKeyKTYUZKVIKQCVOA-UHFFFAOYSA-N
XLogP4.28
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate (CID 154644662) is ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCOc2nc(-c3ncccc3C)cc(-c3ccc(F)cc3)c2C#N)CC1.
What is the InChIKey of ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
The InChIKey is KTYUZKVIKQCVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-3-35-27(34)33-13-11-32(12-14-33)15-16-36-26-23(18-29)22(20-6-8-21(28)9-7-20)17-24(31-26)25-19(2)5-4-10-30-25/h4-10,17H,3,11-16H2,1-2H3.
What are the key properties of ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 154644662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).