2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C19H17F6N7O3S — CID 166132367

IUPAC2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)s1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H17F6N7O3S/c1-9(28-11-5-27-29-15(33)14(11)19(23,24)25)7-35-8-10-4-12-16(34)31(2-3-32(12)30-10)17-26-6-13(36-17)18(20,21)22/h4-6,9H,2-3,7-8H2,1H3,(H2,28,29,33)/t9-/m0/s1
InChIKeySWAJLQZYTKYPBH-VIFPVBQESA-N
MW537.45 g/mol
LogP3.14
Rot. Bonds7

About 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 166132367) has the molecular formula C19H17F6N7O3S and a molecular weight of 537.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID166132367
Molecular FormulaC19H17F6N7O3S
Molecular Weight537.45 g/mol
Exact Mass537.10
IUPAC Name2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)s1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H17F6N7O3S/c1-9(28-11-5-27-29-15(33)14(11)19(23,24)25)7-35-8-10-4-12-16(34)31(2-3-32(12)30-10)17-26-6-13(36-17)18(20,21)22/h4-6,9H,2-3,7-8H2,1H3,(H2,28,29,33)/t9-/m0/s1
InChIKeySWAJLQZYTKYPBH-VIFPVBQESA-N
XLogP3.14
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 166132367) is 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)s1)C2=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SWAJLQZYTKYPBH-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17F6N7O3S/c1-9(28-11-5-27-29-15(33)14(11)19(23,24)25)7-35-8-10-4-12-16(34)31(2-3-32(12)30-10)17-26-6-13(36-17)18(20,21)22/h4-6,9H,2-3,7-8H2,1H3,(H2,28,29,33)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 537.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]methyl]-5-[5-(trifluoromethyl)-1,3-thiazol-2-yl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 166132367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).