tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate

C30H35ClF3N7O5 — CID 172629418

IUPACtert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc(C(=O)N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H35ClF3N7O5/c1-7-21-24(39-10-12-40(13-11-39)28(45)46-29(2,3)4)25(43)23-26(35-15-20(37-23)27(44)38(5)6)41(21)16-22(42)36-19-9-8-17(14-18(19)31)30(32,33)34/h8-9,14-15H,7,10-13,16H2,1-6H3,(H,36,42)
InChIKeyBSYXRVBCKSKSDV-UHFFFAOYSA-N
MW666.10 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate (PubChem CID 172629418) has the molecular formula C30H35ClF3N7O5 and a molecular weight of 666.10 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate
PubChem CID172629418
Molecular FormulaC30H35ClF3N7O5
Molecular Weight666.10 g/mol
Exact Mass665.23
IUPAC Nametert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc(C(=O)N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H35ClF3N7O5/c1-7-21-24(39-10-12-40(13-11-39)28(45)46-29(2,3)4)25(43)23-26(35-15-20(37-23)27(44)38(5)6)41(21)16-22(42)36-19-9-8-17(14-18(19)31)30(32,33)34/h8-9,14-15H,7,10-13,16H2,1-6H3,(H,36,42)
InChIKeyBSYXRVBCKSKSDV-UHFFFAOYSA-N
XLogP4.42
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.10
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-3-(dimethylamino)-7-ethyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-3-methylpiperazine-1-carboxylate
CID 172629644
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide;propane
CID 172629731
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(difluoromethoxy)-6-ethyl-8-oxo-7-piperazin-1-ylpyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629540
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-fluoropropan-2-yl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680358
tert-butyl 5-[2-bromo-5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629741
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(2-hydroxypropan-2-yl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629524
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-2-(2-hydroxyethyl)-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629733
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,3-difluoropyrrolidin-1-yl)-6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629637
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-2H-indazole-4-carbonyl)piperazin-1-yl]-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680327
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680319
tert-butyl (1S,6S)-5-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-ethyl-3-methylsulfanyl-5-oxopyrido[3,2-e][1,2,4]triazin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629695
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate (CID 172629418) is tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc(C(=O)N(C)C)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate?
The InChIKey is BSYXRVBCKSKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N7O5/c1-7-21-24(39-10-12-40(13-11-39)28(45)46-29(2,3)4)25(43)23-26(35-15-20(37-23)27(44)38(5)6)41(21)16-22(42)36-19-9-8-17(14-18(19)31)30(32,33)34/h8-9,14-15H,7,10-13,16H2,1-6H3,(H,36,42).
What are the key properties of tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate has a molecular weight of 666.10 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(dimethylcarbamoyl)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172629418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).