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

C24H30F3N7O2S — CID 58333963

IUPAC1-[(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
SMILESCCCC(=O)N1CC[C@@H](COc2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC)sc3n2)C1
InChIInChI=1S/C24H30F3N7O2S/c1-3-5-16-11-17-20(33-9-10-34-18(13-33)30-31-22(34)24(25,26)27)28-23(29-21(17)37-16)36-14-15-7-8-32(12-15)19(35)6-4-2/h11,15H,3-10,12-14H2,1-2H3/t15-/m1/s1
InChIKeyIMVAGEOTJCOUJN-OAHLLOKOSA-N
MW537.61 g/mol
LogP4.30
Rot. Bonds8

About 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

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 (PubChem CID 58333963) has the molecular formula C24H30F3N7O2S and a molecular weight of 537.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58333963
Molecular FormulaC24H30F3N7O2S
Molecular Weight537.61 g/mol
Exact Mass537.21
IUPAC Name1-[(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
SMILESCCCC(=O)N1CC[C@@H](COc2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC)sc3n2)C1
InChIInChI=1S/C24H30F3N7O2S/c1-3-5-16-11-17-20(33-9-10-34-18(13-33)30-31-22(34)24(25,26)27)28-23(29-21(17)37-16)36-14-15-7-8-32(12-15)19(35)6-4-2/h11,15H,3-10,12-14H2,1-2H3/t15-/m1/s1
InChIKeyIMVAGEOTJCOUJN-OAHLLOKOSA-N
XLogP4.30
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CC[C@@H](COc2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC)sc3n2)C1.
What is the InChIKey of 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?
The InChIKey is IMVAGEOTJCOUJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H30F3N7O2S/c1-3-5-16-11-17-20(33-9-10-34-18(13-33)30-31-22(34)24(25,26)27)28-23(29-21(17)37-16)36-14-15-7-8-32(12-15)19(35)6-4-2/h11,15H,3-10,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 537.61 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58333963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).