6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide

C52H60FN11O9S2 — CID 168945949

About 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide

6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide (PubChem CID 168945949) has the molecular formula C52H60FN11O9S2 and a molecular weight of 1066.25 g/mol. Its IUPAC name is 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide
• PubChem CID: 168945949
• Molecular Formula: C52H60FN11O9S2
• Molecular Weight: 1066.25 g/mol
• Exact Mass: 1065.40
• IUPAC Name: 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3ccc(C(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)c2C(N)=O)cc1O[C@@H](C)c1ccc(F)cc1
• InChI: InChI=1S/C52H60FN11O9S2/c1-7-75(71,72)63-38-20-16-34(23-40(38)73-30(3)32-14-18-36(53)19-15-32)44-43(47(54)67)48(62-61-44)59-41-21-17-35(26-56-41)49(68)55-22-8-9-42(66)60-46(52(4,5)6)51(70)64-27-37(65)24-39(64)50(69)57-25-31-10-12-33(13-11-31)45-29(2)58-28-74-45/h10-21,23,26,28,30,37,39,46,63,65H,7-9,22,24-25,27H2,1-6H3,(H2,54,67)(H,55,68)(H,57,69)(H,60,66)(H2,56,59,61,62)/t30-,37+,39?,46+/m0/s1
• InChIKey: NJCZLSTVYVCOAH-GESCKLMFSA-N
• XLogP: 6.11
• TPSA: 292.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.25
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	8
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 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide?

The IUPAC name of 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide (CID 168945949) is 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide is CCS(=O)(=O)Nc1ccc(-c2[nH]nc(Nc3ccc(C(=O)NCCCC(=O)N[C@H](C(=O)N4C[C@H](O)CC4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cn3)c2C(N)=O)cc1O[C@@H](C)c1ccc(F)cc1.

What is the InChIKey of 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide?

The InChIKey is NJCZLSTVYVCOAH-GESCKLMFSA-N. The full InChI is InChI=1S/C52H60FN11O9S2/c1-7-75(71,72)63-38-20-16-34(23-40(38)73-30(3)32-14-18-36(53)19-15-32)44-43(47(54)67)48(62-61-44)59-41-21-17-35(26-56-41)49(68)55-22-8-9-42(66)60-46(52(4,5)6)51(70)64-27-37(65)24-39(64)50(69)57-25-31-10-12-33(13-11-31)45-29(2)58-28-74-45/h10-21,23,26,28,30,37,39,46,63,65H,7-9,22,24-25,27H2,1-6H3,(H2,54,67)(H,55,68)(H,57,69)(H,60,66)(H2,56,59,61,62)/t30-,37+,39?,46+/m0/s1.

What are the key properties of 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide?

6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide has a molecular weight of 1066.25 g/mol, XLogP of 6.11, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-carbamoyl-5-[4-(ethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazol-3-yl]amino]-N-[4-[[(2S)-1-[(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]-4-oxobutyl]pyridine-3-carboxamide is sourced from PubChem (CID 168945949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).