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

C25H33F3N8O2S — CID 58333748

IUPACtert-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
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@@H](CNC(=O)OC(C)(C)C)C3)nc2s1
InChIInChI=1S/C25H33F3N8O2S/c1-5-6-16-11-17-19(34-9-10-36-18(14-34)32-33-21(36)25(26,27)28)30-22(31-20(17)39-16)35-8-7-15(13-35)12-29-23(37)38-24(2,3)4/h11,15H,5-10,12-14H2,1-4H3,(H,29,37)/t15-/m0/s1
InChIKeyGVBQDYHSZOEANK-HNNXBMFYSA-N
MW566.65 g/mol
LogP4.63
Rot. Bonds6

About 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

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 (PubChem CID 58333748) has the molecular formula C25H33F3N8O2S and a molecular weight of 566.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58333748
Molecular FormulaC25H33F3N8O2S
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Nametert-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
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@@H](CNC(=O)OC(C)(C)C)C3)nc2s1
InChIInChI=1S/C25H33F3N8O2S/c1-5-6-16-11-17-19(34-9-10-36-18(14-34)32-33-21(36)25(26,27)28)30-22(31-20(17)39-16)35-8-7-15(13-35)12-29-23(37)38-24(2,3)4/h11,15H,5-10,12-14H2,1-4H3,(H,29,37)/t15-/m0/s1
InChIKeyGVBQDYHSZOEANK-HNNXBMFYSA-N
XLogP4.63
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
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
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
[butyl(methyl)amino]-[(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]methanol
CID 163881008
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
1-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-ol
CID 76764838
1-[(3R)-3-[[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]butan-1-one
CID 58333963
1-(5-chlorothiophen-2-yl)sulfonyl-3-[(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]urea
CID 58334232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC[C@@H](CNC(=O)OC(C)(C)C)C3)nc2s1.
What is the InChIKey of 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?
The InChIKey is GVBQDYHSZOEANK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H33F3N8O2S/c1-5-6-16-11-17-19(34-9-10-36-18(14-34)32-33-21(36)25(26,27)28)30-22(31-20(17)39-16)35-8-7-15(13-35)12-29-23(37)38-24(2,3)4/h11,15H,5-10,12-14H2,1-4H3,(H,29,37)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 566.65 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58333748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).