tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate

C22H29FN4O5S — CID 46200842

IUPACtert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cnc(CNc3ccc(S(C)(=O)=O)cc3F)cn2)CC1
InChIInChI=1S/C22H29FN4O5S/c1-22(2,3)32-21(28)27-9-7-16(8-10-27)31-20-14-24-15(13-26-20)12-25-19-6-5-17(11-18(19)23)33(4,29)30/h5-6,11,13-14,16,25H,7-10,12H2,1-4H3
InChIKeyVQJOKOWRCPABIK-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 46200842) has the molecular formula C22H29FN4O5S and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
PubChem CID46200842
Molecular FormulaC22H29FN4O5S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Nametert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cnc(CNc3ccc(S(C)(=O)=O)cc3F)cn2)CC1
InChIInChI=1S/C22H29FN4O5S/c1-22(2,3)32-21(28)27-9-7-16(8-10-27)31-20-14-24-15(13-26-20)12-25-19-6-5-17(11-18(19)23)33(4,29)30/h5-6,11,13-14,16,25H,7-10,12H2,1-4H3
InChIKeyVQJOKOWRCPABIK-UHFFFAOYSA-N
XLogP3.41
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylphenyl)carbamoyloxy]ethyl]piperidine-1-carboxylate
CID 53261979
tert-butyl 4-[5-[(2-methyl-6-methylsulfonyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 68604832
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
CID 44599780
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-1,3,5-triazin-2-yl]oxy]piperidine-1-carboxylate
CID 58116596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate (CID 46200842) is tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cnc(CNc3ccc(S(C)(=O)=O)cc3F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is VQJOKOWRCPABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O5S/c1-22(2,3)32-21(28)27-9-7-16(8-10-27)31-20-14-24-15(13-26-20)12-25-19-6-5-17(11-18(19)23)33(4,29)30/h5-6,11,13-14,16,25H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46200842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).