tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H27FN2O5S — CID 44820319

IUPACtert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(COc3ccc(S(C)(=O)=O)cc3)c(F)c2)CC1
InChIInChI=1S/C23H27FN2O5S/c1-23(2,3)31-22(27)26-11-9-16(10-12-26)17-13-20(24)21(25-14-17)15-30-18-5-7-19(8-6-18)32(4,28)29/h5-9,13-14H,10-12,15H2,1-4H3
InChIKeySTGHSOXBAACRDF-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44820319) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44820319
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Nametert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc(COc3ccc(S(C)(=O)=O)cc3)c(F)c2)CC1
InChIInChI=1S/C23H27FN2O5S/c1-23(2,3)31-22(27)26-11-9-16(10-12-26)17-13-20(24)21(25-14-17)15-30-18-5-7-19(8-6-18)32(4,28)29/h5-9,13-14H,10-12,15H2,1-4H3
InChIKeySTGHSOXBAACRDF-UHFFFAOYSA-N
XLogP4.23
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44820319) is tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc(COc3ccc(S(C)(=O)=O)cc3)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is STGHSOXBAACRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-23(2,3)31-22(27)26-11-9-16(10-12-26)17-13-20(24)21(25-14-17)15-30-18-5-7-19(8-6-18)32(4,28)29/h5-9,13-14H,10-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 462.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44820319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).