tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane

C25H36FN3O3S — CID 177183146

IUPACtert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1ccc(S(=O)Nc2ncc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1
InChIInChI=1S/C23H30FN3O3S.C2H6/c1-15-6-8-18(9-7-15)31(29)26-21-16(2)20(19(24)14-25-21)17-10-12-27(13-11-17)22(28)30-23(3,4)5;1-2/h6-9,14,17H,10-13H2,1-5H3,(H,25,26);1-2H3
InChIKeyFPHCWVLKYZNQRC-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane (PubChem CID 177183146) has the molecular formula C25H36FN3O3S and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane
PubChem CID177183146
Molecular FormulaC25H36FN3O3S
Molecular Weight477.65 g/mol
Exact Mass477.25
IUPAC Nametert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1ccc(S(=O)Nc2ncc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1
InChIInChI=1S/C23H30FN3O3S.C2H6/c1-15-6-8-18(9-7-15)31(29)26-21-16(2)20(19(24)14-25-21)17-10-12-27(13-11-17)22(28)30-23(3,4)5;1-2/h6-9,14,17H,10-13H2,1-5H3,(H,25,26);1-2H3
InChIKeyFPHCWVLKYZNQRC-UHFFFAOYSA-N
XLogP6.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 175700421
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 4-(5-methylpyridine-2-carbonyl)piperidine-1-carboxylate
CID 134494371
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl (3R)-3-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 174955976
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane (CID 177183146) is tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane is CC.Cc1ccc(S(=O)Nc2ncc(F)c(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1.
What is the InChIKey of tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane?
The InChIKey is FPHCWVLKYZNQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S.C2H6/c1-15-6-8-18(9-7-15)31(29)26-21-16(2)20(19(24)14-25-21)17-10-12-27(13-11-17)22(28)30-23(3,4)5;1-2/h6-9,14,17H,10-13H2,1-5H3,(H,25,26);1-2H3.
What are the key properties of tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane has a molecular weight of 477.65 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-3-methyl-2-[(4-methylphenyl)sulfinylamino]-4-pyridinyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 177183146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).