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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide

C50H58FN11O9S2 — CID 168945976

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]pyrazin-2-yl]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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945976) has the molecular formula C50H58FN11O9S2 and a molecular weight of 1040.21 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]pyrazin-2-yl]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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide
• PubChem CID: 168945976
• Molecular Formula: C50H58FN11O9S2
• Molecular Weight: 1040.21 g/mol
• Exact Mass: 1039.38
• 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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide
• SMILES: CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3cnc(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/C50H58FN11O9S2/c1-6-73(68,69)61-36-19-16-33(21-38(36)71-27-31-12-17-34(51)18-13-31)43-42(46(52)65)47(60-59-43)57-39-24-54-41(25-53-39)70-20-8-7-9-40(64)58-45(50(3,4)5)49(67)62-26-35(63)22-37(62)48(66)55-23-30-10-14-32(15-11-30)44-29(2)56-28-72-44/h10-19,21,24-25,28,35,37,45,61,63H,6-9,20,22-23,26-27H2,1-5H3,(H2,52,65)(H,55,66)(H,58,64)(H2,53,57,59,60)/t35-,37+,45-/m1/s1
• InChIKey: HHNOXFCYDRCQTA-ZIBKGDFVSA-N
• XLogP: 5.98
• TPSA: 285.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1040.21
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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]pyrazin-2-yl]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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide (CID 168945976) 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]pyrazin-2-yl]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]pyrazin-2-yl]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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide is CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3cnc(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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide?

The InChIKey is HHNOXFCYDRCQTA-ZIBKGDFVSA-N. The full InChI is InChI=1S/C50H58FN11O9S2/c1-6-73(68,69)61-36-19-16-33(21-38(36)71-27-31-12-17-34(51)18-13-31)43-42(46(52)65)47(60-59-43)57-39-24-54-41(25-53-39)70-20-8-7-9-40(64)58-45(50(3,4)5)49(67)62-26-35(63)22-37(62)48(66)55-23-30-10-14-32(15-11-30)44-29(2)56-28-72-44/h10-19,21,24-25,28,35,37,45,61,63H,6-9,20,22-23,26-27H2,1-5H3,(H2,52,65)(H,55,66)(H,58,64)(H2,53,57,59,60)/t35-,37+,45-/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]pyrazin-2-yl]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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 1040.21 g/mol, XLogP of 5.98, 22 rotatable bonds, 7 hydrogen bond donors, and 15 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]pyrazin-2-yl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).