5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

C52H59F3N10O9S2 — CID 168945520

IUPAC5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C52H59F3N10O9S2/c1-29-45(75-28-59-29)33-12-10-31(11-13-33)25-58-49(69)39-24-36(66)27-65(39)50(70)46(52(3,4)5)61-42(67)9-7-6-8-22-73-37-19-21-41(57-26-37)60-48-43(47(56)68)44(62-63-48)34-16-20-38(64-76(71,72)51(54)55)40(23-34)74-30(2)32-14-17-35(53)18-15-32/h10-21,23,26,28,30,36,39,46,51,64,66H,6-9,22,24-25,27H2,1-5H3,(H2,56,68)(H,58,69)(H,61,67)(H2,57,60,62,63)/t30-,36+,39-,46+/m0/s1
InChIKeyVOTONKKTXNZTTM-VLNAKTFSSA-N
MW1089.23 g/mol
LogP7.74
Rot. Bonds23

About 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945520) has the molecular formula C52H59F3N10O9S2 and a molecular weight of 1089.23 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
PubChem CID168945520
Molecular FormulaC52H59F3N10O9S2
Molecular Weight1089.23 g/mol
Exact Mass1088.39
IUPAC Name5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1
InChIInChI=1S/C52H59F3N10O9S2/c1-29-45(75-28-59-29)33-12-10-31(11-13-33)25-58-49(69)39-24-36(66)27-65(39)50(70)46(52(3,4)5)61-42(67)9-7-6-8-22-73-37-19-21-41(57-26-37)60-48-43(47(56)68)44(62-63-48)34-16-20-38(64-76(71,72)51(54)55)40(23-34)74-30(2)32-14-17-35(53)18-15-32/h10-21,23,26,28,30,36,39,46,51,64,66H,6-9,22,24-25,27H2,1-5H3,(H2,56,68)(H,58,69)(H,61,67)(H2,57,60,62,63)/t30-,36+,39-,46+/m0/s1
InChIKeyVOTONKKTXNZTTM-VLNAKTFSSA-N
XLogP7.74
TPSA272.95 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.23
LogP ≤ 57.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 168945520) is 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)nc2)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is VOTONKKTXNZTTM-VLNAKTFSSA-N. The full InChI is InChI=1S/C52H59F3N10O9S2/c1-29-45(75-28-59-29)33-12-10-31(11-13-33)25-58-49(69)39-24-36(66)27-65(39)50(70)46(52(3,4)5)61-42(67)9-7-6-8-22-73-37-19-21-41(57-26-37)60-48-43(47(56)68)44(62-63-48)34-16-20-38(64-76(71,72)51(54)55)40(23-34)74-30(2)32-14-17-35(53)18-15-32/h10-21,23,26,28,30,36,39,46,51,64,66H,6-9,22,24-25,27H2,1-5H3,(H2,56,68)(H,58,69)(H,61,67)(H2,57,60,62,63)/t30-,36+,39-,46+/m0/s1.
What are the key properties of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 1089.23 g/mol, XLogP of 7.74, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[5-[6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-6-oxohexoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).