[(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate

C13H14F6N4O3 — CID 146616010

IUPAC[(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1OC(=O)C(F)(F)F
InChIInChI=1S/C13H14F6N4O3/c1-6-4-22-9(5-23(6)26-11(25)13(17,18)19)8(3-20-22)10(24)21-7(2)12(14,15)16/h3,6-7H,4-5H2,1-2H3,(H,21,24)/t6-,7+/m0/s1
InChIKeyLQBFRFPBRFLSCN-NKWVEPMBSA-N
MW388.27 g/mol
LogP1.79
Rot. Bonds3

About [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate

[(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate (PubChem CID 146616010) has the molecular formula C13H14F6N4O3 and a molecular weight of 388.27 g/mol. Its IUPAC name is [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate
PubChem CID146616010
Molecular FormulaC13H14F6N4O3
Molecular Weight388.27 g/mol
Exact Mass388.10
IUPAC Name[(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1OC(=O)C(F)(F)F
InChIInChI=1S/C13H14F6N4O3/c1-6-4-22-9(5-23(6)26-11(25)13(17,18)19)8(3-20-22)10(24)21-7(2)12(14,15)16/h3,6-7H,4-5H2,1-2H3,(H,21,24)/t6-,7+/m0/s1
InChIKeyLQBFRFPBRFLSCN-NKWVEPMBSA-N
XLogP1.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate (CID 146616010) is [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate is C[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1OC(=O)C(F)(F)F.
What is the InChIKey of [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is LQBFRFPBRFLSCN-NKWVEPMBSA-N. The full InChI is InChI=1S/C13H14F6N4O3/c1-6-4-22-9(5-23(6)26-11(25)13(17,18)19)8(3-20-22)10(24)21-7(2)12(14,15)16/h3,6-7H,4-5H2,1-2H3,(H,21,24)/t6-,7+/m0/s1.
What are the key properties of [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate?
[(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 388.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-methyl-3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146616010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).