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

C49H60F7N7O10S2 — CID 167657668

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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Cc2cccc(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/C25H30F3N3O5S.C19H25F3N2O3.C5H5FN2O2S/c1-24(2)14-16(15-31(24)23(33)25(26,27)28)7-8-19(17-9-11-18(12-10-17)22(32)36-3)13-20-5-4-6-21(30-20)37(29,34)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/h4-6,9-12,16,19H,7-8,13-15H2,1-3H3,(H2,29,34,35);5-8,12,15H,4,9-11,23H2,1-3H3;1-3H,(H2,7,9,10)/t16-,19?;12-,15?;/m00./s1
InChIKeyRMPKOPFQOLJJJC-ZRYJXVDKSA-N
MW1104.18 g/mol
LogP7.12
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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate (PubChem CID 167657668) has the molecular formula C49H60F7N7O10S2 and a molecular weight of 1104.18 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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
PubChem CID167657668
Molecular FormulaC49H60F7N7O10S2
Molecular Weight1104.18 g/mol
Exact Mass1103.37
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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Cc2cccc(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/C25H30F3N3O5S.C19H25F3N2O3.C5H5FN2O2S/c1-24(2)14-16(15-31(24)23(33)25(26,27)28)7-8-19(17-9-11-18(12-10-17)22(32)36-3)13-20-5-4-6-21(30-20)37(29,34)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/h4-6,9-12,16,19H,7-8,13-15H2,1-3H3,(H2,29,34,35);5-8,12,15H,4,9-11,23H2,1-3H3;1-3H,(H2,7,9,10)/t16-,19?;12-,15?;/m00./s1
InChIKeyRMPKOPFQOLJJJC-ZRYJXVDKSA-N
XLogP7.12
TPSA265.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.18
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate with MolForge

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Related Compounds

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
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 167562036

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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate (CID 167657668) 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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate is COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Cc2cccc(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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate?
The InChIKey is RMPKOPFQOLJJJC-ZRYJXVDKSA-N. The full InChI is InChI=1S/C25H30F3N3O5S.C19H25F3N2O3.C5H5FN2O2S/c1-24(2)14-16(15-31(24)23(33)25(26,27)28)7-8-19(17-9-11-18(12-10-17)22(32)36-3)13-20-5-4-6-21(30-20)37(29,34)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/h4-6,9-12,16,19H,7-8,13-15H2,1-3H3,(H2,29,34,35);5-8,12,15H,4,9-11,23H2,1-3H3;1-3H,(H2,7,9,10)/t16-,19?;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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate has a molecular weight of 1104.18 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 13 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-[4-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-(6-sulfamoyl-2-pyridinyl)butan-2-yl]benzoate is sourced from PubChem (CID 167657668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).