ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate

C22H20FN5O2 — CID 134154720

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H20FN5O2/c1-2-30-22(29)18-14-26-19-6-5-16(23)12-17(19)20(18)27-8-10-28(11-9-27)21-15(13-24)4-3-7-25-21/h3-7,12,14H,2,8-11H2,1H3
InChIKeySVLZNUGVKFIWNW-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate (PubChem CID 134154720) 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]-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
PubChem CID134154720
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H20FN5O2/c1-2-30-22(29)18-14-26-19-6-5-16(23)12-17(19)20(18)27-8-10-28(11-9-27)21-15(13-24)4-3-7-25-21/h3-7,12,14H,2,8-11H2,1H3
InChIKeySVLZNUGVKFIWNW-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]-6-fluoroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469370
ethyl 6-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]quinoline-3-carboxylate
CID 133388780
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-methylquinoline-3-carboxylate
CID 133410698
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
ethyl 6-ethoxy-4-piperazin-1-ylquinoline-3-carboxylate
CID 66487373
ethyl 6-fluoro-4-(2-thiophen-3-ylmorpholin-4-yl)quinoline-3-carboxylate
CID 133369054
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-(4-ethyl-1,4-diazepan-1-yl)-6-methoxyquinoline-3-carboxylate
CID 133388687
ethyl 6-fluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)quinoline-3-carboxylate
CID 4095404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate (CID 134154720) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
The InChIKey is SVLZNUGVKFIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-30-22(29)18-14-26-19-6-5-16(23)12-17(19)20(18)27-8-10-28(11-9-27)21-15(13-24)4-3-7-25-21/h3-7,12,14H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate?
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-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]-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 134154720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).