1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C21H27F6N7O5S — CID 154891473

IUPAC1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCSc1nccc(N2CCC(n3cc(CN4CCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7OS.2C2HF3O2/c1-26-17-18-6-2-16(19-17)23-8-3-14(4-9-23)24-11-13(20-21-24)10-22-7-5-15(25)12-22;2*3-2(4,5)1(6)7/h2,6,11,14-15,25H,3-5,7-10,12H2,1H3;2*(H,6,7)
InChIKeyGQQYNYOATOKDDI-UHFFFAOYSA-N
MW603.55 g/mol
LogP2.46
Rot. Bonds5

About 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891473) has the molecular formula C21H27F6N7O5S and a molecular weight of 603.55 g/mol. Its IUPAC name is 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891473
Molecular FormulaC21H27F6N7O5S
Molecular Weight603.55 g/mol
Exact Mass603.17
IUPAC Name1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCSc1nccc(N2CCC(n3cc(CN4CCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7OS.2C2HF3O2/c1-26-17-18-6-2-16(19-17)23-8-3-14(4-9-23)24-11-13(20-21-24)10-22-7-5-15(25)12-22;2*3-2(4,5)1(6)7/h2,6,11,14-15,25H,3-5,7-10,12H2,1H3;2*(H,6,7)
InChIKeyGQQYNYOATOKDDI-UHFFFAOYSA-N
XLogP2.46
TPSA157.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 154891473) is 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is CSc1nccc(N2CCC(n3cc(CN4CCC(O)C4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GQQYNYOATOKDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS.2C2HF3O2/c1-26-17-18-6-2-16(19-17)23-8-3-14(4-9-23)24-11-13(20-21-24)10-22-7-5-15(25)12-22;2*3-2(4,5)1(6)7/h2,6,11,14-15,25H,3-5,7-10,12H2,1H3;2*(H,6,7).
What are the key properties of 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 603.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).