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

C24H27ClF2N2O5S — CID 56960259

IUPACtert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1c1cnc(COc2ccc(S(C)(=O)=O)c(F)c2F)c(Cl)c1
InChIInChI=1S/C24H27ClF2N2O5S/c1-14-12-29(23(30)34-24(2,3)4)9-8-16(14)15-10-17(25)18(28-11-15)13-33-19-6-7-20(35(5,31)32)22(27)21(19)26/h6-8,10-11,14H,9,12-13H2,1-5H3
InChIKeyBISMWZVMNVWSTL-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.27
Rot. Bonds5

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

tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 56960259) has the molecular formula C24H27ClF2N2O5S and a molecular weight of 529.01 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID56960259
Molecular FormulaC24H27ClF2N2O5S
Molecular Weight529.01 g/mol
Exact Mass528.13
IUPAC Nametert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1c1cnc(COc2ccc(S(C)(=O)=O)c(F)c2F)c(Cl)c1
InChIInChI=1S/C24H27ClF2N2O5S/c1-14-12-29(23(30)34-24(2,3)4)9-8-16(14)15-10-17(25)18(28-11-15)13-33-19-6-7-20(35(5,31)32)22(27)21(19)26/h6-8,10-11,14H,9,12-13H2,1-5H3
InChIKeyBISMWZVMNVWSTL-UHFFFAOYSA-N
XLogP5.27
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.27
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-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 56960259) is tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC=C1c1cnc(COc2ccc(S(C)(=O)=O)c(F)c2F)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BISMWZVMNVWSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N2O5S/c1-14-12-29(23(30)34-24(2,3)4)9-8-16(14)15-10-17(25)18(28-11-15)13-33-19-6-7-20(35(5,31)32)22(27)21(19)26/h6-8,10-11,14H,9,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[5-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 529.01 g/mol, XLogP of 5.27, 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-chloro-6-[(2,3-difluoro-4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 56960259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).