tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate

C29H26F4N4O2 — CID 67271199

IUPACtert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)c3ccnc(-c4c(F)cccc4F)c3n2)CC1
InChIInChI=1S/C29H26F4N4O2/c1-29(2,3)39-28(38)37-13-11-36(12-14-37)24-16-20(18-8-7-17(30)15-23(18)33)19-9-10-34-27(26(19)35-24)25-21(31)5-4-6-22(25)32/h4-10,15-16H,11-14H2,1-3H3
InChIKeyJQCCRYUJRJSZJF-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.58
Rot. Bonds3

About tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate (PubChem CID 67271199) has the molecular formula C29H26F4N4O2 and a molecular weight of 538.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
PubChem CID67271199
Molecular FormulaC29H26F4N4O2
Molecular Weight538.55 g/mol
Exact Mass538.20
IUPAC Nametert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)c3ccnc(-c4c(F)cccc4F)c3n2)CC1
InChIInChI=1S/C29H26F4N4O2/c1-29(2,3)39-28(38)37-13-11-36(12-14-37)24-16-20(18-8-7-17(30)15-23(18)33)19-9-10-34-27(26(19)35-24)25-21(31)5-4-6-22(25)32/h4-10,15-16H,11-14H2,1-3H3
InChIKeyJQCCRYUJRJSZJF-UHFFFAOYSA-N
XLogP6.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate (CID 67271199) is tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)c3ccnc(-c4c(F)cccc4F)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
The InChIKey is JQCCRYUJRJSZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O2/c1-29(2,3)39-28(38)37-13-11-36(12-14-37)24-16-20(18-8-7-17(30)15-23(18)33)19-9-10-34-27(26(19)35-24)25-21(31)5-4-6-22(25)32/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67271199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).