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

C29H36ClF3N8O4 — CID 172629644

IUPACtert-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
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(=O)c2nc(N(C)C)nnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C29H36ClF3N8O4/c1-8-20-23(40-12-11-39(14-16(40)2)27(44)45-28(3,4)5)24(43)22-25(36-37-26(35-22)38(6)7)41(20)15-21(42)34-19-10-9-17(13-18(19)30)29(31,32)33/h9-10,13,16H,8,11-12,14-15H2,1-7H3,(H,34,42)/t16-/m0/s1
InChIKeyYFLCFGANWPDDJB-INIZCTEOSA-N
MW653.11 g/mol
LogP4.57
Rot. Bonds6

About 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

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 (PubChem CID 172629644) has the molecular formula C29H36ClF3N8O4 and a molecular weight of 653.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172629644
Molecular FormulaC29H36ClF3N8O4
Molecular Weight653.11 g/mol
Exact Mass652.25
IUPAC Nametert-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
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(=O)c2nc(N(C)C)nnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C29H36ClF3N8O4/c1-8-20-23(40-12-11-39(14-16(40)2)27(44)45-28(3,4)5)24(43)22-25(36-37-26(35-22)38(6)7)41(20)15-21(42)34-19-10-9-17(13-18(19)30)29(31,32)33/h9-10,13,16H,8,11-12,14-15H2,1-7H3,(H,34,42)/t16-/m0/s1
InChIKeyYFLCFGANWPDDJB-INIZCTEOSA-N
XLogP4.57
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.11
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[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
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
tert-butyl (3R)-4-[2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-4-(2-bromo-5-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3-methylpiperazine-1-carboxylate
CID 175813747
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(2S)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629898
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(dimethylamino)-6-ethyl-3-methyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629880
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[7-[2-(2,2-difluoropropyl)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629938
N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-2-[2-(dimethylamino)-6-ethyl-7-[(2S)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629408
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2,3-dimethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629899
2-[7-[(4aS,7aS)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-2-(dimethylamino)-6-ethyl-8-oxopyrido[2,3-b]pyrazin-5-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 175680385
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c(=O)c2nc(N(C)C)nnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is YFLCFGANWPDDJB-INIZCTEOSA-N. The full InChI is InChI=1S/C29H36ClF3N8O4/c1-8-20-23(40-12-11-39(14-16(40)2)27(44)45-28(3,4)5)24(43)22-25(36-37-26(35-22)38(6)7)41(20)15-21(42)34-19-10-9-17(13-18(19)30)29(31,32)33/h9-10,13,16H,8,11-12,14-15H2,1-7H3,(H,34,42)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 653.11 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172629644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).