1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide

C18H19F6N7O3S2 — CID 58334127

IUPAC1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCNS(=O)(=O)C(F)(F)F)nc2s1
InChIInChI=1S/C18H19F6N7O3S2/c1-2-3-10-8-11-13(30-5-6-31-12(9-30)28-29-15(31)17(19,20)21)26-16(27-14(11)35-10)34-7-4-25-36(32,33)18(22,23)24/h8,25H,2-7,9H2,1H3
InChIKeyNJVYXFDAJTVHST-UHFFFAOYSA-N
MW559.52 g/mol
LogP3.09
Rot. Bonds8

About 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide

1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide (PubChem CID 58334127) has the molecular formula C18H19F6N7O3S2 and a molecular weight of 559.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide
PubChem CID58334127
Molecular FormulaC18H19F6N7O3S2
Molecular Weight559.52 g/mol
Exact Mass559.09
IUPAC Name1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCNS(=O)(=O)C(F)(F)F)nc2s1
InChIInChI=1S/C18H19F6N7O3S2/c1-2-3-10-8-11-13(30-5-6-31-12(9-30)28-29-15(31)17(19,20)21)26-16(27-14(11)35-10)34-7-4-25-36(32,33)18(22,23)24/h8,25H,2-7,9H2,1H3
InChIKeyNJVYXFDAJTVHST-UHFFFAOYSA-N
XLogP3.09
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide (CID 58334127) is 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(OCCNS(=O)(=O)C(F)(F)F)nc2s1.
What is the InChIKey of 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide?
The InChIKey is NJVYXFDAJTVHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N7O3S2/c1-2-3-10-8-11-13(30-5-6-31-12(9-30)28-29-15(31)17(19,20)21)26-16(27-14(11)35-10)34-7-4-25-36(32,33)18(22,23)24/h8,25H,2-7,9H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide?
1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide has a molecular weight of 559.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[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]oxyethyl]methanesulfonamide is sourced from PubChem (CID 58334127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).