5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

C43H50F2N10O8S2 — CID 168945475

About 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945475) has the molecular formula C43H50F2N10O8S2 and a molecular weight of 937.06 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
• PubChem CID: 168945475
• Molecular Formula: C43H50F2N10O8S2
• Molecular Weight: 937.06 g/mol
• Exact Mass: 936.32
• IUPAC Name: 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)cc4)c3C(N)=O)nc2)C(C)(C)C)cc1
• InChI: InChI=1S/C43H50F2N10O8S2/c1-24-36(64-23-49-24)27-10-8-25(9-11-27)20-48-40(59)31-19-29(56)22-55(31)41(60)37(43(2,3)4)51-33(57)7-5-6-18-63-30-16-17-32(47-21-30)50-39-34(38(46)58)35(52-53-39)26-12-14-28(15-13-26)54-65(61,62)42(44)45/h8-17,21,23,29,31,37,42,54,56H,5-7,18-20,22H2,1-4H3,(H2,46,58)(H,48,59)(H,51,57)(H2,47,50,52,53)/t29-,31+,37-/m1/s1
• InChIKey: LQZCVZIGWVSGPX-YDTLBPSPSA-N
• XLogP: 5.07
• TPSA: 263.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	937.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

The IUPAC name of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 168945475) is 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)cc4)c3C(N)=O)nc2)C(C)(C)C)cc1.

What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

The InChIKey is LQZCVZIGWVSGPX-YDTLBPSPSA-N. The full InChI is InChI=1S/C43H50F2N10O8S2/c1-24-36(64-23-49-24)27-10-8-25(9-11-27)20-48-40(59)31-19-29(56)22-55(31)41(60)37(43(2,3)4)51-33(57)7-5-6-18-63-30-16-17-32(47-21-30)50-39-34(38(46)58)35(52-53-39)26-12-14-28(15-13-26)54-65(61,62)42(44)45/h8-17,21,23,29,31,37,42,54,56H,5-7,18-20,22H2,1-4H3,(H2,46,58)(H,48,59)(H,51,57)(H2,47,50,52,53)/t29-,31+,37-/m1/s1.

What are the key properties of 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide?

5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 937.06 g/mol, XLogP of 5.07, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethylsulfonylamino)phenyl]-3-[[5-[5-[[(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]-5-oxopentoxy]-2-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).