3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

C106H117Cl2F16N19O18S7 — CID 159012641

IUPAC3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC=S(=O)(NC1(C)CC1)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl.CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F.CC[C@@H](C)NS(=O)(=O)c1ccc(-c2sc(-c3cccc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)F)c1F.Cc1c(-c2sc(-c3nnc(C(C)(C)O)n3C)nc2C(=O)N2CCC[C@@H]2C)ccc(C(C)(O)C(F)(F)F)c1F
InChIInChI=1S/C30H33F5N4O5S2.C26H28F5N5O6S2.C25H27Cl2F2N5O4S2.C25H29F4N5O3S/c1-5-16(2)38-46(43,44)20-10-9-18(21(22(20)31)25(32)33)24-23(27(40)39-13-11-30(34,35)12-14-39)37-26(45-24)19-8-6-7-17(36-19)15-29(3,4)28(41)42;1-11(2)35-44(40,41)14-7-6-13(16(17(14)27)20(28)29)19-18(23(37)36-10-26(30,31)8-12(36)3)33-22(43-19)21-32-15(42-34-21)9-25(4,5)24(38)39;1-23(2,36)22-32-31-19(38-22)20-30-17(21(35)34-11-9-25(28,29)10-12-34)18(39-20)13-5-6-14(16(27)15(13)26)40(4,37)33-24(3)7-8-24;1-12-8-7-11-34(12)21(35)17-18(38-20(30-17)19-31-32-22(33(19)6)23(3,4)36)14-9-10-15(16(26)13(14)2)24(5,37)25(27,28)29/h6-10,16,25,38H,5,11-15H2,1-4H3,(H,41,42);6-7,11-12,20,35H,8-10H2,1-5H3,(H,38,39);5-6,36H,4,7-12H2,1-3H3,(H,33,37);9-10,12,36-37H,7-8,11H2,1-6H3/t16-;12-;;12-,24?/m10.0/s1
InChIKeyJSRNCQKRXISTER-SEAQRFFISA-N
MW2544.56 g/mol
LogP21.77
Rot. Bonds33

About 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone

3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 159012641) has the molecular formula C106H117Cl2F16N19O18S7 and a molecular weight of 2544.56 g/mol. Its IUPAC name is 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
PubChem CID159012641
Molecular FormulaC106H117Cl2F16N19O18S7
Molecular Weight2544.56 g/mol
Exact Mass2541.60
IUPAC Name3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
SMILESC=S(=O)(NC1(C)CC1)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl.CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F.CC[C@@H](C)NS(=O)(=O)c1ccc(-c2sc(-c3cccc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)F)c1F.Cc1c(-c2sc(-c3nnc(C(C)(C)O)n3C)nc2C(=O)N2CCC[C@@H]2C)ccc(C(C)(O)C(F)(F)F)c1F
InChIInChI=1S/C30H33F5N4O5S2.C26H28F5N5O6S2.C25H27Cl2F2N5O4S2.C25H29F4N5O3S/c1-5-16(2)38-46(43,44)20-10-9-18(21(22(20)31)25(32)33)24-23(27(40)39-13-11-30(34,35)12-14-39)37-26(45-24)19-8-6-7-17(36-19)15-29(3,4)28(41)42;1-11(2)35-44(40,41)14-7-6-13(16(17(14)27)20(28)29)19-18(23(37)36-10-26(30,31)8-12(36)3)33-22(43-19)21-32-15(42-34-21)9-25(4,5)24(38)39;1-23(2,36)22-32-31-19(38-22)20-30-17(21(35)34-11-9-25(28,29)10-12-34)18(39-20)13-5-6-14(16(27)15(13)26)40(4,37)33-24(3)7-8-24;1-12-8-7-11-34(12)21(35)17-18(38-20(30-17)19-31-32-22(33(19)6)23(3,4)36)14-9-10-15(16(26)13(14)2)24(5,37)25(27,28)29/h6-10,16,25,38H,5,11-15H2,1-4H3,(H,41,42);6-7,11-12,20,35H,8-10H2,1-5H3,(H,38,39);5-6,36H,4,7-12H2,1-3H3,(H,33,37);9-10,12,36-37H,7-8,11H2,1-6H3/t16-;12-;;12-,24?/m10.0/s1
InChIKeyJSRNCQKRXISTER-SEAQRFFISA-N
XLogP21.77
TPSA510.97 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms168
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002544.56
LogP ≤ 521.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone (CID 159012641) is 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is C=S(=O)(NC1(C)CC1)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl.CC(C)NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F.CC[C@@H](C)NS(=O)(=O)c1ccc(-c2sc(-c3cccc(CC(C)(C)C(=O)O)n3)nc2C(=O)N2CCC(F)(F)CC2)c(C(F)F)c1F.Cc1c(-c2sc(-c3nnc(C(C)(C)O)n3C)nc2C(=O)N2CCC[C@@H]2C)ccc(C(C)(O)C(F)(F)F)c1F.
What is the InChIKey of 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is JSRNCQKRXISTER-SEAQRFFISA-N. The full InChI is InChI=1S/C30H33F5N4O5S2.C26H28F5N5O6S2.C25H27Cl2F2N5O4S2.C25H29F4N5O3S/c1-5-16(2)38-46(43,44)20-10-9-18(21(22(20)31)25(32)33)24-23(27(40)39-13-11-30(34,35)12-14-39)37-26(45-24)19-8-6-7-17(36-19)15-29(3,4)28(41)42;1-11(2)35-44(40,41)14-7-6-13(16(17(14)27)20(28)29)19-18(23(37)36-10-26(30,31)8-12(36)3)33-22(43-19)21-32-15(42-34-21)9-25(4,5)24(38)39;1-23(2,36)22-32-31-19(38-22)20-30-17(21(35)34-11-9-25(28,29)10-12-34)18(39-20)13-5-6-14(16(27)15(13)26)40(4,37)33-24(3)7-8-24;1-12-8-7-11-34(12)21(35)17-18(38-20(30-17)19-31-32-22(33(19)6)23(3,4)36)14-9-10-15(16(26)13(14)2)24(5,37)25(27,28)29/h6-10,16,25,38H,5,11-15H2,1-4H3,(H,41,42);6-7,11-12,20,35H,8-10H2,1-5H3,(H,38,39);5-6,36H,4,7-12H2,1-3H3,(H,33,37);9-10,12,36-37H,7-8,11H2,1-6H3/t16-;12-;;12-,24?/m10.0/s1.
What are the key properties of 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone?
3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 2544.56 g/mol, XLogP of 21.77, 33 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[4-[[(2R)-butan-2-yl]sulfamoyl]-2-(difluoromethyl)-3-fluorophenyl]-4-(4,4-difluoropiperidine-1-carbonyl)-1,3-thiazol-2-yl]-2-pyridinyl]-2,2-dimethylpropanoic acid;[5-[2,3-dichloro-4-[[(1-methylcyclopropyl)amino]-methylidene-oxo-λ6-sulfanyl]phenyl]-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-4-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[3-[5-[2-(difluoromethyl)-3-fluoro-4-(propan-2-ylsulfamoyl)phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanoic acid;[5-[3-fluoro-2-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 159012641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).