tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C23H30FN5O5S — CID 137288510

IUPACtert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(C)(=O)=O)cc2)C(F)C1
InChIInChI=1S/C23H30FN5O5S/c1-23(2,3)34-22(31)29-12-10-17(16(24)13-29)28-18-9-11-26-21(30)19(18)20(25)27-14-5-7-15(8-6-14)35(4,32)33/h5-9,11,16-17H,10,12-13H2,1-4H3,(H2,25,27)(H2,26,28,30)
InChIKeyGLMWSZPTAOAFKA-UHFFFAOYSA-N
MW507.59 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288510) has the molecular formula C23H30FN5O5S and a molecular weight of 507.59 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288510
Molecular FormulaC23H30FN5O5S
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Nametert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(C)(=O)=O)cc2)C(F)C1
InChIInChI=1S/C23H30FN5O5S/c1-23(2,3)34-22(31)29-12-10-17(16(24)13-29)28-18-9-11-26-21(30)19(18)20(25)27-14-5-7-15(8-6-14)35(4,32)33/h5-9,11,16-17H,10,12-13H2,1-4H3,(H2,25,27)(H2,26,28,30)
InChIKeyGLMWSZPTAOAFKA-UHFFFAOYSA-N
XLogP2.57
TPSA146.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[(2S)-5-(2-methylsulfonylethylamino)heptan-2-yl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176705
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282115
[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
CID 144713248
N'-[4-(dimethylsulfamoyl)phenyl]-4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713249
4-amino-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281914
4-(cyclohexylamino)-2-oxo-N'-(4-piperidin-1-ylsulfonylphenyl)-1H-pyridine-3-carboximidamide
CID 137281970
4-(cyclopentylamino)-N'-(4-methylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281989
4-amino-N'-(4-methylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282044
4-amino-N'-(4-tert-butylsulfinylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282056
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-(4-sulfamoylphenyl)carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288504
tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 137288603
4-amino-N'-(4-tert-butylsulfonylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288510) is tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(C)(=O)=O)cc2)C(F)C1.
What is the InChIKey of tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is GLMWSZPTAOAFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O5S/c1-23(2,3)34-22(31)29-12-10-17(16(24)13-29)28-18-9-11-26-21(30)19(18)20(25)27-14-5-7-15(8-6-14)35(4,32)33/h5-9,11,16-17H,10,12-13H2,1-4H3,(H2,25,27)(H2,26,28,30).
What are the key properties of tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[[3-[N'-(4-methylsulfonylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).