2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C56H65FN14O8S — CID 167380378

About 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 167380378) has the molecular formula C56H65FN14O8S and a molecular weight of 1113.29 g/mol. Its IUPAC name is 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 167380378
• Molecular Formula: C56H65FN14O8S
• Molecular Weight: 1113.29 g/mol
• Exact Mass: 1112.48
• IUPAC Name: 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2CC(O)CC2(C(N)=O)[C@@H](CC(=O)NCCOCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C56H65FN14O8S/c1-32(2)49(46-21-33(3)67-79-46)54(76)71-28-40(72)24-56(71,55(58)77)41(35-5-9-37(10-6-35)50-34(4)62-31-80-50)23-47(73)59-13-19-78-20-14-60-48(74)30-68-15-17-69(18-16-68)53(75)38-11-12-43(42(57)22-38)65-51-52-61-27-45(39-25-63-64-26-39)70(52)29-44(66-51)36-7-8-36/h5-6,9-12,21-22,25-27,29,31-32,36,40-41,49,72H,7-8,13-20,23-24,28,30H2,1-4H3,(H2,58,77)(H,59,73)(H,60,74)(H,63,64)(H,65,66)/t40?,41-,49+,56?/m0/s1
• InChIKey: GPOOQMDVYCETRO-SPBOOAFSSA-N
• XLogP: 5.05
• TPSA: 284.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.29
LogP ≤ 5	5.05
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 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 167380378) is 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2CC(O)CC2(C(N)=O)[C@@H](CC(=O)NCCOCCNC(=O)CN2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GPOOQMDVYCETRO-SPBOOAFSSA-N. The full InChI is InChI=1S/C56H65FN14O8S/c1-32(2)49(46-21-33(3)67-79-46)54(76)71-28-40(72)24-56(71,55(58)77)41(35-5-9-37(10-6-35)50-34(4)62-31-80-50)23-47(73)59-13-19-78-20-14-60-48(74)30-68-15-17-69(18-16-68)53(75)38-11-12-43(42(57)22-38)65-51-52-61-27-45(39-25-63-64-26-39)70(52)29-44(66-51)36-7-8-36/h5-6,9-12,21-22,25-27,29,31-32,36,40-41,49,72H,7-8,13-20,23-24,28,30H2,1-4H3,(H2,58,77)(H,59,73)(H,60,74)(H,63,64)(H,65,66)/t40?,41-,49+,56?/m0/s1.

What are the key properties of 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1113.29 g/mol, XLogP of 5.05, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[2-[2-[[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]ethoxy]ethylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167380378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).