ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate

C22H20FN5O2 — CID 134146336

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H20FN5O2/c1-2-30-22(29)17-14-26-19-16(6-3-7-18(19)23)20(17)27-9-11-28(12-10-27)21-15(13-24)5-4-8-25-21/h3-8,14H,2,9-12H2,1H3
InChIKeyZSZYIUCQLLRTDR-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate (PubChem CID 134146336) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
PubChem CID134146336
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H20FN5O2/c1-2-30-22(29)17-14-26-19-16(6-3-7-18(19)23)20(17)27-9-11-28(12-10-27)21-15(13-24)5-4-8-25-21/h3-8,14H,2,9-12H2,1H3
InChIKeyZSZYIUCQLLRTDR-UHFFFAOYSA-N
XLogP3.14
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
4-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-3-carboxylic acid phenyl ester
CID 11358905
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
5-Cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester
CID 1489435
2-(Benzyl-ethyl-amino)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 15669491
Ethyl 8-methoxy-4-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 15998972
Benzoic acid 2-(4-methyl-piperazin-1-yl)-4-phenyl-quinolin-3-ylmethyl ester
CID 44286629
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid butyl ester
CID 44287002
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 44287003
Ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
CID 73347280
Ethyl 4-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027208
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate (CID 134146336) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate?
The InChIKey is ZSZYIUCQLLRTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-30-22(29)17-14-26-19-16(6-3-7-18(19)23)20(17)27-9-11-28(12-10-27)21-15(13-24)5-4-8-25-21/h3-8,14H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate?
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 134146336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).