tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C24H29F3N8O3S — CID 58333974

IUPACtert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC(=O)C(NC(=O)OC(C)(C)C)C3)nc2s1
InChIInChI=1S/C24H29F3N8O3S/c1-5-6-13-9-14-18(33-7-8-35-17(12-33)31-32-20(35)24(25,26)27)29-21(30-19(14)39-13)34-10-15(16(36)11-34)28-22(37)38-23(2,3)4/h9,15H,5-8,10-12H2,1-4H3,(H,28,37)
InChIKeyNQOSMMSKKIDYFL-UHFFFAOYSA-N
MW566.61 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58333974) has the molecular formula C24H29F3N8O3S and a molecular weight of 566.61 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID58333974
Molecular FormulaC24H29F3N8O3S
Molecular Weight566.61 g/mol
Exact Mass566.20
IUPAC Nametert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC(=O)C(NC(=O)OC(C)(C)C)C3)nc2s1
InChIInChI=1S/C24H29F3N8O3S/c1-5-6-13-9-14-18(33-7-8-35-17(12-33)31-32-20(35)24(25,26)27)29-21(30-19(14)39-13)34-10-15(16(36)11-34)28-22(37)38-23(2,3)4/h9,15H,5-8,10-12H2,1-4H3,(H,28,37)
InChIKeyNQOSMMSKKIDYFL-UHFFFAOYSA-N
XLogP3.56
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 58333748
2-methyl-N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 67230474
N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 123989575
N-[[(3R)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methyl]acetamide
CID 58333887
1-methyl-4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
CID 58333943
2-(3-methylpiperidin-1-yl)-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 70909950
dihydroxy-[4-[[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyloxy]phenyl]azanium
CID 163456121
(3S)-N-(2-aminoethyl)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 58333971
2-[4-(cyclopentylmethyl)piperazin-1-yl]-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334237
N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrazol-4-yl]acetamide
CID 58334299
6-propyl-2-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58333850
1-[(2R)-2-[[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 67231263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 58333974) is tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC(=O)C(NC(=O)OC(C)(C)C)C3)nc2s1.
What is the InChIKey of tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is NQOSMMSKKIDYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O3S/c1-5-6-13-9-14-18(33-7-8-35-17(12-33)31-32-20(35)24(25,26)27)29-21(30-19(14)39-13)34-10-15(16(36)11-34)28-22(37)38-23(2,3)4/h9,15H,5-8,10-12H2,1-4H3,(H,28,37).
What are the key properties of tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 566.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58333974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).