5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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

C51H59FN10O9S2 — CID 168945584

About 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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 168945584) has the molecular formula C51H59FN10O9S2 and a molecular weight of 1039.23 g/mol. Its IUPAC name is 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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: 168945584
• Molecular Formula: C51H59FN10O9S2
• Molecular Weight: 1039.23 g/mol
• Exact Mass: 1038.39
• IUPAC Name: 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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: CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3ccc(OCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)c2C(N)=O)cc1OCc1ccc(F)cc1
• InChI: InChI=1S/C51H59FN10O9S2/c1-6-73(68,69)61-38-20-16-34(23-40(38)71-28-32-12-17-35(52)18-13-32)44-43(47(53)65)48(60-59-44)57-41-21-19-37(26-54-41)70-22-8-7-9-42(64)58-46(51(3,4)5)50(67)62-27-36(63)24-39(62)49(66)55-25-31-10-14-33(15-11-31)45-30(2)56-29-72-45/h10-21,23,26,29,36,39,46,61,63H,6-9,22,24-25,27-28H2,1-5H3,(H2,53,65)(H,55,66)(H,58,64)(H2,54,57,59,60)/t36-,39+,46-/m1/s1
• InChIKey: VAYBQFFJPVCKIY-KFQLNYJCSA-N
• XLogP: 6.58
• TPSA: 272.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.23
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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 168945584) is 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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 CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3ccc(OCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)c2C(N)=O)cc1OCc1ccc(F)cc1.

What is the InChIKey of 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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 VAYBQFFJPVCKIY-KFQLNYJCSA-N. The full InChI is InChI=1S/C51H59FN10O9S2/c1-6-73(68,69)61-38-20-16-34(23-40(38)71-28-32-12-17-35(52)18-13-32)44-43(47(53)65)48(60-59-44)57-41-21-19-37(26-54-41)70-22-8-7-9-42(64)58-46(51(3,4)5)50(67)62-27-36(63)24-39(62)49(66)55-25-31-10-14-33(15-11-31)45-30(2)56-29-72-45/h10-21,23,26,29,36,39,46,61,63H,6-9,22,24-25,27-28H2,1-5H3,(H2,53,65)(H,55,66)(H,58,64)(H2,54,57,59,60)/t36-,39+,46-/m1/s1.

What are the key properties of 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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 1039.23 g/mol, XLogP of 6.58, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(ethylsulfonylamino)-3-[(4-fluorophenyl)methoxy]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 168945584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).