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

C65H77Cl2F3N10O11S2 — CID 167568224

IUPAC4-[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
SMILESCC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2ccc(C(=O)O)cc2)CN1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1
InChIInChI=1S/C34H39ClF3N5O6S.C31H38ClN5O5S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-30(2,3)24-16-14-22(27(32)35-24)28(38)37-43(41,42)26-8-6-7-25(36-26)34-23(15-9-19-17-31(4,5)33-18-19)20-10-12-21(13-11-20)29(39)40/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);6-8,10-14,16,19,23,33H,9,15,17-18H2,1-5H3,(H,34,36)(H,37,38)(H,39,40)/t20-,24?;19-,23?/m00/s1
InChIKeyFOFURQIINYKQEB-RGKGMKCASA-N
MW1366.42 g/mol
LogP12.02
Rot. Bonds20

About 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

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 (PubChem CID 167568224) has the molecular formula C65H77Cl2F3N10O11S2 and a molecular weight of 1366.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167568224
Molecular FormulaC65H77Cl2F3N10O11S2
Molecular Weight1366.42 g/mol
Exact Mass1364.45
IUPAC Name4-[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
SMILESCC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2ccc(C(=O)O)cc2)CN1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1
InChIInChI=1S/C34H39ClF3N5O6S.C31H38ClN5O5S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-30(2,3)24-16-14-22(27(32)35-24)28(38)37-43(41,42)26-8-6-7-25(36-26)34-23(15-9-19-17-31(4,5)33-18-19)20-10-12-21(13-11-20)29(39)40/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);6-8,10-14,16,19,23,33H,9,15,17-18H2,1-5H3,(H,34,36)(H,37,38)(H,39,40)/t20-,24?;19-,23?/m00/s1
InChIKeyFOFURQIINYKQEB-RGKGMKCASA-N
XLogP12.02
TPSA298.04 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001366.42
LogP ≤ 512.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 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-dimethylpyrrolidin-3-yl]propyl]piperidine-1-carboxylate
CID 156070480
Methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-3-[5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate
CID 156089152
6-Tert-butyl-2-chloropyridine-3-carbaldehyde;methyl 4-[1-[[6-(methylaminosulfanyl)-2-pyridinyl]amino]-3-(1,5,5-trimethylpyrrolidin-3-yl)propyl]benzoate;2,2,2-trifluoroacetaldehyde
CID 156639539
6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[4-[hydroxy(methoxy)methyl]phenyl]propyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
CID 163984123
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
CID 167549247
CID 167549247
6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide
CID 167576569
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-bromo-2-chloropyridine-3-carboxylic acid;tert-butyl (4S)-4-[3-[[6-[(6-bromo-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-[3-[(6-sulfamoyl-2-pyridinyl)amino]-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidine-1-carboxylate
CID 167655591
benzyl 4-[1-amino-3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;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;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;benzyl 4-[3-[(3S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]propyl]-3,6-dihydro-2H-pyridine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid;6-fluoropyridine-2-sulfonamide
CID 167698094
4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid
CID 156070371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)c2ccc(C(=O)O)cc2)CN1.COC(=O)c1ccc(C(CC[C@@H]2CN(C(=O)C(F)(F)F)C(C)(C)C2)Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3Cl)n2)cc1.
What is the InChIKey of 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?
The InChIKey is FOFURQIINYKQEB-RGKGMKCASA-N. The full InChI is InChI=1S/C34H39ClF3N5O6S.C31H38ClN5O5S/c1-32(2,3)25-17-15-23(28(35)40-25)29(44)42-50(47,48)27-9-7-8-26(41-27)39-24(21-11-13-22(14-12-21)30(45)49-6)16-10-20-18-33(4,5)43(19-20)31(46)34(36,37)38;1-30(2,3)24-16-14-22(27(32)35-24)28(38)37-43(41,42)26-8-6-7-25(36-26)34-23(15-9-19-17-31(4,5)33-18-19)20-10-12-21(13-11-20)29(39)40/h7-9,11-15,17,20,24H,10,16,18-19H2,1-6H3,(H,39,41)(H,42,44);6-8,10-14,16,19,23,33H,9,15,17-18H2,1-5H3,(H,34,36)(H,37,38)(H,39,40)/t20-,24?;19-,23?/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1366.42 g/mol, XLogP of 12.02, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167568224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).