6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate

C48H59F7N8O10S2 — CID 167534643

IUPAC6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
SMILESCOC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.COC(=O)c1ccc(C(N)CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)cc1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C24H29F3N4O5S.C19H25F3N2O3.C5H5FN2O2S/c1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-18(2)10-12(11-24(18)17(26)19(20,21)22)4-9-15(23)13-5-7-14(8-6-13)16(25)27-3;6-4-2-1-3-5(8-4)11(7,9)10/h4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);5-8,12,15H,4,9-11,23H2,1-3H3;1-3H,(H2,7,9,10)/t15-,18?;12-,15?;/m00./s1
InChIKeyAKIKSNHJFZZRRN-KBZDPLEKSA-N
MW1105.17 g/mol
LogP6.95
Rot. Bonds14

About 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate

6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate (PubChem CID 167534643) has the molecular formula C48H59F7N8O10S2 and a molecular weight of 1105.17 g/mol. Its IUPAC name is 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate.

Molecular Properties

Compound Name6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
PubChem CID167534643
Molecular FormulaC48H59F7N8O10S2
Molecular Weight1105.17 g/mol
Exact Mass1104.37
IUPAC Name6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
SMILESCOC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.COC(=O)c1ccc(C(N)CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)cc1.NS(=O)(=O)c1cccc(F)n1
InChIInChI=1S/C24H29F3N4O5S.C19H25F3N2O3.C5H5FN2O2S/c1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-18(2)10-12(11-24(18)17(26)19(20,21)22)4-9-15(23)13-5-7-14(8-6-13)16(25)27-3;6-4-2-1-3-5(8-4)11(7,9)10/h4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);5-8,12,15H,4,9-11,23H2,1-3H3;1-3H,(H2,7,9,10)/t15-,18?;12-,15?;/m00./s1
InChIKeyAKIKSNHJFZZRRN-KBZDPLEKSA-N
XLogP6.95
TPSA277.37 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.17
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate with MolForge

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Related Compounds

methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate
CID 156070231
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156070417
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate
CID 156070480
methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
CID 156070508
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]piperidine-1-carboxylate
CID 156070648
benzyl 4-[1-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156070660
4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate
CID 167568224
6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
CID 167633904
6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
CID 167657668
benzyl 4-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]piperidine-1-carboxylate
CID 156089017
benzyl 4-(8-tert-butyl-12,12,14-trimethyl-2,2,4-trioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156638969
benzyl 4-[2-[(14S)-8-tert-butyl-12,12-dimethyl-2,2,4-trioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl]ethyl]piperidine-1-carboxylate
CID 156639007

Frequently Asked Questions

What is the IUPAC name of 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?
The IUPAC name of 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate (CID 167534643) is 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate.
What is the SMILES notation for 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?
The canonical SMILES for 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate is COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(N)(=O)=O)n2)cc1.COC(=O)c1ccc(C(N)CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)cc1.NS(=O)(=O)c1cccc(F)n1.
What is the InChIKey of 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?
The InChIKey is AKIKSNHJFZZRRN-KBZDPLEKSA-N. The full InChI is InChI=1S/C24H29F3N4O5S.C19H25F3N2O3.C5H5FN2O2S/c1-23(2)13-15(14-31(23)22(33)24(25,26)27)7-12-18(16-8-10-17(11-9-16)21(32)36-3)29-19-5-4-6-20(30-19)37(28,34)35;1-18(2)10-12(11-24(18)17(26)19(20,21)22)4-9-15(23)13-5-7-14(8-6-13)16(25)27-3;6-4-2-1-3-5(8-4)11(7,9)10/h4-6,8-11,15,18H,7,12-14H2,1-3H3,(H,29,30)(H2,28,34,35);5-8,12,15H,4,9-11,23H2,1-3H3;1-3H,(H2,7,9,10)/t15-,18?;12-,15?;/m00./s1.
What are the key properties of 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate?
6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate has a molecular weight of 1105.17 g/mol, XLogP of 6.95, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoropyridine-2-sulfonamide;methyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate is sourced from PubChem (CID 167534643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).