tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C38H53FN6O5S — CID 156639450

IUPACtert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2ccc(C(C)(C)C)cn2)CC1(C)C
InChIInChI=1S/C38H53FN6O5S/c1-35(2,3)25-16-19-27(40-22-25)28(18-15-24-21-38(10,11)45(23-24)34(47)50-37(7,8)9)41-30-13-12-14-31(43-30)51(48,49)44-33(46)26-17-20-29(36(4,5)6)42-32(26)39/h12-14,16-17,19-20,22,24,28H,15,18,21,23H2,1-11H3,(H,41,43)(H,44,46)/t24-,28?/m0/s1
InChIKeyGCKDKGDQXILWGZ-ZZDYIDRTSA-N
MW724.94 g/mol
LogP7.69
Rot. Bonds9

About tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 156639450) has the molecular formula C38H53FN6O5S and a molecular weight of 724.94 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID156639450
Molecular FormulaC38H53FN6O5S
Molecular Weight724.94 g/mol
Exact Mass724.38
IUPAC Nametert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2ccc(C(C)(C)C)cn2)CC1(C)C
InChIInChI=1S/C38H53FN6O5S/c1-35(2,3)25-16-19-27(40-22-25)28(18-15-24-21-38(10,11)45(23-24)34(47)50-37(7,8)9)41-30-13-12-14-31(43-30)51(48,49)44-33(46)26-17-20-29(36(4,5)6)42-32(26)39/h12-14,16-17,19-20,22,24,28H,15,18,21,23H2,1-11H3,(H,41,43)(H,44,46)/t24-,28?/m0/s1
InChIKeyGCKDKGDQXILWGZ-ZZDYIDRTSA-N
XLogP7.69
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525815
N-methyl-5-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]pyridine-2-sulfonamide
CID 66959284
US11377438, Example 14
CID 146525772
US11377438, Example 180
CID 146525816
US11377438, Example 166
CID 146576246
N-(6-aminopyridin-2-yl)sulfonyl-5-[4-(trifluoromethyl)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250455
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(2,4-difluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250462
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3-fluoro-5-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250488
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(4-fluorophenyl)-5-methyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250540
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxamide
CID 121250565
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3-fluorophenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250735
N-(6-aminopyridin-2-yl)sulfonyl-5-[2-(trifluoromethyl)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 156639450) is tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)c2ccc(C(C)(C)C)cn2)CC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is GCKDKGDQXILWGZ-ZZDYIDRTSA-N. The full InChI is InChI=1S/C38H53FN6O5S/c1-35(2,3)25-16-19-27(40-22-25)28(18-15-24-21-38(10,11)45(23-24)34(47)50-37(7,8)9)41-30-13-12-14-31(43-30)51(48,49)44-33(46)26-17-20-29(36(4,5)6)42-32(26)39/h12-14,16-17,19-20,22,24,28H,15,18,21,23H2,1-11H3,(H,41,43)(H,44,46)/t24-,28?/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 724.94 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(5-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156639450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).