tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate

C37H51FN6O5S — CID 164519154

IUPACtert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1
InChIInChI=1S/C37H51FN6O5S/c1-35(2,3)25-19-20-39-28(22-25)27(17-15-24-12-11-21-44(23-24)34(46)49-37(7,8)9)40-30-13-10-14-31(42-30)50(47,48)43-33(45)26-16-18-29(36(4,5)6)41-32(26)38/h10,13-14,16,18-20,22,24,27H,11-12,15,17,21,23H2,1-9H3,(H,40,42)(H,43,45)/t24-,27?/m1/s1
InChIKeyWETYFPGJXKEGLI-DXDQHDRFSA-N
MW710.92 g/mol
LogP7.30
Rot. Bonds9

About tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate (PubChem CID 164519154) has the molecular formula C37H51FN6O5S and a molecular weight of 710.92 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate
PubChem CID164519154
Molecular FormulaC37H51FN6O5S
Molecular Weight710.92 g/mol
Exact Mass710.36
IUPAC Nametert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1
InChIInChI=1S/C37H51FN6O5S/c1-35(2,3)25-19-20-39-28(22-25)27(17-15-24-12-11-21-44(23-24)34(46)49-37(7,8)9)40-30-13-10-14-31(42-30)50(47,48)43-33(45)26-16-18-29(36(4,5)6)41-32(26)38/h10,13-14,16,18-20,22,24,27H,11-12,15,17,21,23H2,1-9H3,(H,40,42)(H,43,45)/t24-,27?/m1/s1
InChIKeyWETYFPGJXKEGLI-DXDQHDRFSA-N
XLogP7.30
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate (CID 164519154) is tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2cc(C(C)(C)C)ccn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate?
The InChIKey is WETYFPGJXKEGLI-DXDQHDRFSA-N. The full InChI is InChI=1S/C37H51FN6O5S/c1-35(2,3)25-19-20-39-28(22-25)27(17-15-24-12-11-21-44(23-24)34(46)49-37(7,8)9)40-30-13-10-14-31(42-30)50(47,48)43-33(45)26-16-18-29(36(4,5)6)41-32(26)38/h10,13-14,16,18-20,22,24,27H,11-12,15,17,21,23H2,1-9H3,(H,40,42)(H,43,45)/t24-,27?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate has a molecular weight of 710.92 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(4-tert-butyl-2-pyridinyl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 164519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).