5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one

C21H22F6N8O2 — CID 166132224

IUPAC5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one
SMILESC[C@@H](CO[C@H](C)c1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H22F6N8O2/c1-11(31-16-8-30-32-18(36)17(16)21(25,26)27)10-37-12(2)15-5-14-9-34(3-4-35(14)33-15)19-28-6-13(7-29-19)20(22,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,31,32,36)/t11-,12+/m0/s1
InChIKeyRJIUXUSLNQEQAK-NWDGAFQWSA-N
MW532.45 g/mol
LogP3.39
Rot. Bonds7

About 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 166132224) has the molecular formula C21H22F6N8O2 and a molecular weight of 532.45 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one
PubChem CID166132224
Molecular FormulaC21H22F6N8O2
Molecular Weight532.45 g/mol
Exact Mass532.18
IUPAC Name5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one
SMILESC[C@@H](CO[C@H](C)c1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H22F6N8O2/c1-11(31-16-8-30-32-18(36)17(16)21(25,26)27)10-37-12(2)15-5-14-9-34(3-4-35(14)33-15)19-28-6-13(7-29-19)20(22,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,31,32,36)/t11-,12+/m0/s1
InChIKeyRJIUXUSLNQEQAK-NWDGAFQWSA-N
XLogP3.39
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one?
The IUPAC name of 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one (CID 166132224) is 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one is C[C@@H](CO[C@H](C)c1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one?
The InChIKey is RJIUXUSLNQEQAK-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H22F6N8O2/c1-11(31-16-8-30-32-18(36)17(16)21(25,26)27)10-37-12(2)15-5-14-9-34(3-4-35(14)33-15)19-28-6-13(7-29-19)20(22,23)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,31,32,36)/t11-,12+/m0/s1.
What are the key properties of 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one?
5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 532.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[[(2S)-1-[(1R)-1-[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethoxy]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 166132224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).