tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

C21H21ClF2N2O3 — CID 166114280

IUPACtert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)c(COc3ccc(Cl)cc3F)n2)C1
InChIInChI=1S/C21H21ClF2N2O3/c1-21(2,3)29-20(27)26-9-8-13(11-26)17-6-5-15(23)18(25-17)12-28-19-7-4-14(22)10-16(19)24/h4-8,10H,9,11-12H2,1-3H3
InChIKeyRHEPNNCAQWZUHH-UHFFFAOYSA-N
MW422.86 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 166114280) has the molecular formula C21H21ClF2N2O3 and a molecular weight of 422.86 g/mol. Its IUPAC name is tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID166114280
Molecular FormulaC21H21ClF2N2O3
Molecular Weight422.86 g/mol
Exact Mass422.12
IUPAC Nametert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)c(COc3ccc(Cl)cc3F)n2)C1
InChIInChI=1S/C21H21ClF2N2O3/c1-21(2,3)29-20(27)26-9-8-13(11-26)17-6-5-15(23)18(25-17)12-28-19-7-4-14(22)10-16(19)24/h4-8,10H,9,11-12H2,1-3H3
InChIKeyRHEPNNCAQWZUHH-UHFFFAOYSA-N
XLogP5.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate (CID 166114280) is tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(F)c(COc3ccc(Cl)cc3F)n2)C1.
What is the InChIKey of tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is RHEPNNCAQWZUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3/c1-21(2,3)29-20(27)26-9-8-13(11-26)17-6-5-15(23)18(25-17)12-28-19-7-4-14(22)10-16(19)24/h4-8,10H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 422.86 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 166114280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).