(2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H65FN16O6S — CID 156701186

About (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 156701186) has the molecular formula C55H65FN16O6S and a molecular weight of 1097.30 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 156701186
• Molecular Formula: C55H65FN16O6S
• Molecular Weight: 1097.30 g/mol
• Exact Mass: 1096.50
• IUPAC Name: (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCCCn2cc(CNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H65FN16O6S/c1-33-48(79-32-60-33)36-10-8-34(9-11-36)23-59-52(76)44-22-40(73)29-72(44)54(78)49(55(2,3)4)65-46(74)7-5-6-16-70-28-39(66-67-70)26-57-47(75)31-68-17-19-69(20-18-68)53(77)37-14-15-42(41(56)21-37)63-50-51-58-27-45(38-24-61-62-25-38)71(51)30-43(64-50)35-12-13-35/h8-11,14-15,21,24-25,27-28,30,32,35,40,44,49,73H,5-7,12-13,16-20,22-23,26,29,31H2,1-4H3,(H,57,75)(H,59,76)(H,61,62)(H,63,64)(H,65,74)/t40-,44+,49+/m1/s1
• InChIKey: HMCFFOYTGAGRSW-CBPFNHIYSA-N
• XLogP: 4.96
• TPSA: 265.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.30
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 156701186) is (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCCCn2cc(CNC(=O)CN3CCN(C(=O)c4ccc(Nc5nc(C6CC6)cn6c(-c7cn[nH]c7)cnc56)c(F)c4)CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HMCFFOYTGAGRSW-CBPFNHIYSA-N. The full InChI is InChI=1S/C55H65FN16O6S/c1-33-48(79-32-60-33)36-10-8-34(9-11-36)23-59-52(76)44-22-40(73)29-72(44)54(78)49(55(2,3)4)65-46(74)7-5-6-16-70-28-39(66-67-70)26-57-47(75)31-68-17-19-69(20-18-68)53(77)37-14-15-42(41(56)21-37)63-50-51-58-27-45(38-24-61-62-25-38)71(51)30-43(64-50)35-12-13-35/h8-11,14-15,21,24-25,27-28,30,32,35,40,44,49,73H,5-7,12-13,16-20,22-23,26,29,31H2,1-4H3,(H,57,75)(H,59,76)(H,61,62)(H,63,64)(H,65,74)/t40-,44+,49+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1097.30 g/mol, XLogP of 4.96, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[5-[4-[[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]methyl]triazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156701186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).