tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate

C18H18Cl2FN5O2 — CID 163289272

IUPACtert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C#N)c(Cl)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C18H18Cl2FN5O2/c1-18(2,3)28-17(27)26-6-4-25(5-7-26)14-10(8-22)15(19)24-13-11(14)9-23-16(20)12(13)21/h9H,4-7H2,1-3H3
InChIKeyOMOUJVVCKGCADV-UHFFFAOYSA-N
MW426.28 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate (PubChem CID 163289272) has the molecular formula C18H18Cl2FN5O2 and a molecular weight of 426.28 g/mol. Its IUPAC name is tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
PubChem CID163289272
Molecular FormulaC18H18Cl2FN5O2
Molecular Weight426.28 g/mol
Exact Mass425.08
IUPAC Nametert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C#N)c(Cl)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C18H18Cl2FN5O2/c1-18(2,3)28-17(27)26-6-4-25(5-7-26)14-10(8-22)15(19)24-13-11(14)9-23-16(20)12(13)21/h9H,4-7H2,1-3H3
InChIKeyOMOUJVVCKGCADV-UHFFFAOYSA-N
XLogP4.00
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-2-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168957588
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166069195
tert-butyl (7S)-15-chloro-14-fluoro-8-oxo-2,5,9,12,16-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 170562923
tert-butyl 7-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 170699733
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-(2-cyano-3,6-difluorophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,3,6-trifluorobenzonitrile
CID 160863838
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
tert-butyl 5-chloro-4-[[3-cyano-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]oxy]-6-fluoroindazole-1-carboxylate
CID 175385451
acetonitrile;tert-butyl 4-[8-fluoro-7-(2-fluoro-6-hydroperoxyphenyl)-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 154644172

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate (CID 163289272) is tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(C#N)c(Cl)nc3c(F)c(Cl)ncc23)CC1.
What is the InChIKey of tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate?
The InChIKey is OMOUJVVCKGCADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O2/c1-18(2,3)28-17(27)26-6-4-25(5-7-26)14-10(8-22)15(19)24-13-11(14)9-23-16(20)12(13)21/h9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate has a molecular weight of 426.28 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,7-dichloro-3-cyano-8-fluoro-1,6-naphthyridin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 163289272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).