ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate

C25H25FN4O3S — CID 55912878

IUPACethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H25FN4O3S/c1-2-33-25(32)19-7-10-22(28-16-19)29-12-14-30(15-13-29)24(31)21-4-3-11-27-23(21)34-17-18-5-8-20(26)9-6-18/h3-11,16H,2,12-15,17H2,1H3
InChIKeyOADRFROUYUXYQX-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.05
Rot. Bonds7

About ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 55912878) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID55912878
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Nameethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C25H25FN4O3S/c1-2-33-25(32)19-7-10-22(28-16-19)29-12-14-30(15-13-29)24(31)21-4-3-11-27-23(21)34-17-18-5-8-20(26)9-6-18/h3-11,16H,2,12-15,17H2,1H3
InChIKeyOADRFROUYUXYQX-UHFFFAOYSA-N
XLogP4.05
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55972508
ethyl 6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38783932
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
ethyl 6-[4-[2-(pyridin-2-ylmethylsulfanyl)acetyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55940489
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
ethyl 6-[4-(3-bromo-5-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 55718432
(4-cyclopentylpiperazin-1-yl)-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 55761553
ethyl 6-[4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 47025638
ethyl 6-[4-(3-phenoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 166232461
ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
CID 3336540
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate (CID 55912878) is ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(C(=O)c3cccnc3SCc3ccc(F)cc3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is OADRFROUYUXYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-2-33-25(32)19-7-10-22(28-16-19)29-12-14-30(15-13-29)24(31)21-4-3-11-27-23(21)34-17-18-5-8-20(26)9-6-18/h3-11,16H,2,12-15,17H2,1H3.
What are the key properties of ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 55912878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).