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

C29H32FN5O3 — CID 154644681

IUPACtert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
SMILESCc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCCN2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C29H32FN5O3/c1-20-6-5-11-32-26(20)25-18-23(21-7-9-22(30)10-8-21)24(19-31)27(33-25)37-17-16-34-12-14-35(15-13-34)28(36)38-29(2,3)4/h5-11,18H,12-17H2,1-4H3
InChIKeyGAIQWKNTIQLVRE-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.06
Rot. Bonds6

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

tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate (PubChem CID 154644681) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
PubChem CID154644681
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Nametert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
SMILESCc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCCN2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C29H32FN5O3/c1-20-6-5-11-32-26(20)25-18-23(21-7-9-22(30)10-8-21)24(19-31)27(33-25)37-17-16-34-12-14-35(15-13-34)28(36)38-29(2,3)4/h5-11,18H,12-17H2,1-4H3
InChIKeyGAIQWKNTIQLVRE-UHFFFAOYSA-N
XLogP5.06
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate (CID 154644681) is tert-butyl 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 tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate is Cc1cccnc1-c1cc(-c2ccc(F)cc2)c(C#N)c(OCCN2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
The InChIKey is GAIQWKNTIQLVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-20-6-5-11-32-26(20)25-18-23(21-7-9-22(30)10-8-21)24(19-31)27(33-25)37-17-16-34-12-14-35(15-13-34)28(36)38-29(2,3)4/h5-11,18H,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-cyano-4-(4-fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 154644681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).