5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide

C58H52F3N15O5 — CID 146312099

IUPAC5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCOCCn1cc(Nc2nccn3c(C#Cc4cc(NC(=O)c5cc(C(C)(C)C)on5)ccc4CCOCCn4cc(Nc5nccn6c(C#Cc7cc(NC(=O)c8cccc(C(F)(F)F)c8)ccc7C)cnc56)cn4)cnc23)cn1
InChIInChI=1S/C58H52F3N15O5/c1-37-9-13-43(70-55(77)41-7-6-8-42(27-41)58(59,60)61)28-39(37)11-15-47-33-64-53-51(62-18-20-75(47)53)69-46-32-67-74(36-46)23-26-80-24-17-38-10-14-44(71-56(78)49-30-50(81-72-49)57(2,3)4)29-40(38)12-16-48-34-65-54-52(63-19-21-76(48)54)68-45-31-66-73(35-45)22-25-79-5/h6-10,13-14,18-21,27-36H,17,22-26H2,1-5H3,(H,62,69)(H,63,68)(H,70,77)(H,71,78)
InChIKeyNEXQWERXYDLFOQ-UHFFFAOYSA-N
MW1096.15 g/mol
LogP9.47
Rot. Bonds17

About 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide

5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 146312099) has the molecular formula C58H52F3N15O5 and a molecular weight of 1096.15 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID146312099
Molecular FormulaC58H52F3N15O5
Molecular Weight1096.15 g/mol
Exact Mass1095.42
IUPAC Name5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESCOCCn1cc(Nc2nccn3c(C#Cc4cc(NC(=O)c5cc(C(C)(C)C)on5)ccc4CCOCCn4cc(Nc5nccn6c(C#Cc7cc(NC(=O)c8cccc(C(F)(F)F)c8)ccc7C)cnc56)cn4)cnc23)cn1
InChIInChI=1S/C58H52F3N15O5/c1-37-9-13-43(70-55(77)41-7-6-8-42(27-41)58(59,60)61)28-39(37)11-15-47-33-64-53-51(62-18-20-75(47)53)69-46-32-67-74(36-46)23-26-80-24-17-38-10-14-44(71-56(78)49-30-50(81-72-49)57(2,3)4)29-40(38)12-16-48-34-65-54-52(63-19-21-76(48)54)68-45-31-66-73(35-45)22-25-79-5/h6-10,13-14,18-21,27-36H,17,22-26H2,1-5H3,(H,62,69)(H,63,68)(H,70,77)(H,71,78)
InChIKeyNEXQWERXYDLFOQ-UHFFFAOYSA-N
XLogP9.47
TPSA222.77 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.15
LogP ≤ 59.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide (CID 146312099) is 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide is COCCn1cc(Nc2nccn3c(C#Cc4cc(NC(=O)c5cc(C(C)(C)C)on5)ccc4CCOCCn4cc(Nc5nccn6c(C#Cc7cc(NC(=O)c8cccc(C(F)(F)F)c8)ccc7C)cnc56)cn4)cnc23)cn1.
What is the InChIKey of 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NEXQWERXYDLFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52F3N15O5/c1-37-9-13-43(70-55(77)41-7-6-8-42(27-41)58(59,60)61)28-39(37)11-15-47-33-64-53-51(62-18-20-75(47)53)69-46-32-67-74(36-46)23-26-80-24-17-38-10-14-44(71-56(78)49-30-50(81-72-49)57(2,3)4)29-40(38)12-16-48-34-65-54-52(63-19-21-76(48)54)68-45-31-66-73(35-45)22-25-79-5/h6-10,13-14,18-21,27-36H,17,22-26H2,1-5H3,(H,62,69)(H,63,68)(H,70,77)(H,71,78).
What are the key properties of 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide?
5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 1096.15 g/mol, XLogP of 9.47, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[2-[8-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyrazin-3-yl]ethynyl]-4-[2-[2-[4-[[3-[2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]ethoxy]ethyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 146312099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).