ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate

C22H21ClFN5O2 — CID 71200273

IUPACethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C22H21ClFN5O2/c1-2-31-22(30)29-11-9-28(10-12-29)19-14-26-20(15-3-5-16(24)6-4-15)21(27-19)17-7-8-25-13-18(17)23/h3-8,13-14H,2,9-12H2,1H3
InChIKeyFLUOTVKVXZRFGM-UHFFFAOYSA-N
MW441.89 g/mol
LogP4.28
Rot. Bonds4

About ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate

ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 71200273) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID71200273
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Nameethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C22H21ClFN5O2/c1-2-31-22(30)29-11-9-28(10-12-29)19-14-26-20(15-3-5-16(24)6-4-15)21(27-19)17-7-8-25-13-18(17)23/h3-8,13-14H,2,9-12H2,1H3
InChIKeyFLUOTVKVXZRFGM-UHFFFAOYSA-N
XLogP4.28
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]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 ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 71200273) is ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnc(-c3ccc(F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is FLUOTVKVXZRFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-2-31-22(30)29-11-9-28(10-12-29)19-14-26-20(15-3-5-16(24)6-4-15)21(27-19)17-7-8-25-13-18(17)23/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 441.89 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71200273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).