tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate

C24H27FN4O5S — CID 171085827

IUPACtert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2nc3nc(C4CCCN(C(=O)OC(C)(C)C)C4)cnc3cc2F)cc1
InChIInChI=1S/C24H27FN4O5S/c1-15-7-9-17(10-8-15)35(31,32)34-22-18(25)12-19-21(28-22)27-20(13-26-19)16-6-5-11-29(14-16)23(30)33-24(2,3)4/h7-10,12-13,16H,5-6,11,14H2,1-4H3
InChIKeyXNCMKTQBXLOVEX-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate

tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 171085827) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID171085827
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Nametert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2nc3nc(C4CCCN(C(=O)OC(C)(C)C)C4)cnc3cc2F)cc1
InChIInChI=1S/C24H27FN4O5S/c1-15-7-9-17(10-8-15)35(31,32)34-22-18(25)12-19-21(28-22)27-20(13-26-19)16-6-5-11-29(14-16)23(30)33-24(2,3)4/h7-10,12-13,16H,5-6,11,14H2,1-4H3
InChIKeyXNCMKTQBXLOVEX-UHFFFAOYSA-N
XLogP4.35
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-(2-methoxy-4,6-dimethylphenyl)pyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171085766
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate (CID 171085827) is tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)Oc2nc3nc(C4CCCN(C(=O)OC(C)(C)C)C4)cnc3cc2F)cc1.
What is the InChIKey of tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is XNCMKTQBXLOVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-15-7-9-17(10-8-15)35(31,32)34-22-18(25)12-19-21(28-22)27-20(13-26-19)16-6-5-11-29(14-16)23(30)33-24(2,3)4/h7-10,12-13,16H,5-6,11,14H2,1-4H3.
What are the key properties of tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-fluoro-6-(4-methylphenyl)sulfonyloxypyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171085827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).