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

C29H33ClF3N7O4S — CID 172629695

IUPACtert-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
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]32)c(=O)c2nc(SC)nnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C29H33ClF3N7O4S/c1-6-18-23(38-11-12-39(20-10-9-19(20)38)27(43)44-28(2,3)4)24(42)22-25(36-37-26(35-22)45-5)40(18)14-21(41)34-17-8-7-15(13-16(17)30)29(31,32)33/h7-8,13,19-20H,6,9-12,14H2,1-5H3,(H,34,41)/t19-,20-/m0/s1
InChIKeyGFZPEFXRZFDLKA-PMACEKPBSA-N
MW668.14 g/mol
LogP5.37
Rot. Bonds6

About 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

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 (PubChem CID 172629695) has the molecular formula C29H33ClF3N7O4S and a molecular weight of 668.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID172629695
Molecular FormulaC29H33ClF3N7O4S
Molecular Weight668.14 g/mol
Exact Mass667.20
IUPAC Nametert-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
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]32)c(=O)c2nc(SC)nnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C29H33ClF3N7O4S/c1-6-18-23(38-11-12-39(20-10-9-19(20)38)27(43)44-28(2,3)4)24(42)22-25(36-37-26(35-22)45-5)40(18)14-21(41)34-17-8-7-15(13-16(17)30)29(31,32)33/h7-8,13,19-20H,6,9-12,14H2,1-5H3,(H,34,41)/t19-,20-/m0/s1
InChIKeyGFZPEFXRZFDLKA-PMACEKPBSA-N
XLogP5.37
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.14
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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 (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-[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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629722
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
tert-butyl (1S,6S)-5-[(7S,9S)-9-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizin-6-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 178031945
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629443
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
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-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide
CID 175680378
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(N2CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]32)c(=O)c2nc(SC)nnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is GFZPEFXRZFDLKA-PMACEKPBSA-N. The full InChI is InChI=1S/C29H33ClF3N7O4S/c1-6-18-23(38-11-12-39(20-10-9-19(20)38)27(43)44-28(2,3)4)24(42)22-25(36-37-26(35-22)45-5)40(18)14-21(41)34-17-8-7-15(13-16(17)30)29(31,32)33/h7-8,13,19-20H,6,9-12,14H2,1-5H3,(H,34,41)/t19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.14 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172629695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).