tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate

C24H22ClF3N4O3 — CID 58851895

IUPACtert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C24H22ClF3N4O3/c1-23(2,3)35-22(33)32-12-16(13-32)34-19-11-30-20(14-4-6-15(7-5-14)24(26,27)28)21(31-19)17-8-9-29-10-18(17)25/h4-11,16H,12-13H2,1-3H3
InChIKeyUQNCXHCOKWHZLO-UHFFFAOYSA-N
MW506.91 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate (PubChem CID 58851895) has the molecular formula C24H22ClF3N4O3 and a molecular weight of 506.91 g/mol. Its IUPAC name is tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate
PubChem CID58851895
Molecular FormulaC24H22ClF3N4O3
Molecular Weight506.91 g/mol
Exact Mass506.13
IUPAC Nametert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C24H22ClF3N4O3/c1-23(2,3)35-22(33)32-12-16(13-32)34-19-11-30-20(14-4-6-15(7-5-14)24(26,27)28)21(31-19)17-8-9-29-10-18(17)25/h4-11,16H,12-13H2,1-3H3
InChIKeyUQNCXHCOKWHZLO-UHFFFAOYSA-N
XLogP5.88
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.91
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
CID 143313745
N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylpropanamide
CID 24857903
(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
CID 143313549
2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 143313654
[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
CID 71200365
1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 71200187
1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide
CID 71200390
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
3-(3-chloro-4-pyridinyl)-2-(2,4-difluorophenyl)-5-(1-propan-2-ylsulfonylazetidin-3-yl)oxypyrazine
CID 143313225
tert-butyl 3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 134489141
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate (CID 58851895) is tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1.
What is the InChIKey of tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate?
The InChIKey is UQNCXHCOKWHZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-23(2,3)35-22(33)32-12-16(13-32)34-19-11-30-20(14-4-6-15(7-5-14)24(26,27)28)21(31-19)17-8-9-29-10-18(17)25/h4-11,16H,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate has a molecular weight of 506.91 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 58851895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).