4-(trifluoromethyl)-5-[[(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]diazinan-3-one

C21H26F6N8O2 — CID 171918910

IUPAC4-(trifluoromethyl)-5-[[(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]diazinan-3-one
SMILESC[C@@H](CO[C@H](C)c1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C21H26F6N8O2/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/h5-7,11-12,16-17,30-31H,3-4,8-10H2,1-2H3,(H,32,36)/t11-,12+,16?,17?/m0/s1
InChIKeyYAHJUFQDLRPHMS-YKDGJLSTSA-N
MW536.48 g/mol
LogP1.95
Rot. Bonds7

About 4-(trifluoromethyl)-5-[[(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]diazinan-3-one

4-(trifluoromethyl)-5-[[(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]diazinan-3-one (PubChem CID 171918910) has the molecular formula C21H26F6N8O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5-[[(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]diazinan-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-5-[[(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]diazinan-3-one
PubChem CID171918910
Molecular FormulaC21H26F6N8O2
Molecular Weight536.48 g/mol
Exact Mass536.21
IUPAC Name4-(trifluoromethyl)-5-[[(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]diazinan-3-one
SMILESC[C@@H](CO[C@H](C)c1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C21H26F6N8O2/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/h5-7,11-12,16-17,30-31H,3-4,8-10H2,1-2H3,(H,32,36)/t11-,12+,16?,17?/m0/s1
InChIKeyYAHJUFQDLRPHMS-YKDGJLSTSA-N
XLogP1.95
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(trifluoromethyl)-5-[[(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]diazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-5-[[(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]diazinan-3-one?
The IUPAC name of 4-(trifluoromethyl)-5-[[(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]diazinan-3-one (CID 171918910) is 4-(trifluoromethyl)-5-[[(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]diazinan-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-5-[[(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]diazinan-3-one?
The canonical SMILES for 4-(trifluoromethyl)-5-[[(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]diazinan-3-one is C[C@@H](CO[C@H](C)c1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 4-(trifluoromethyl)-5-[[(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]diazinan-3-one?
The InChIKey is YAHJUFQDLRPHMS-YKDGJLSTSA-N. The full InChI is InChI=1S/C21H26F6N8O2/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/h5-7,11-12,16-17,30-31H,3-4,8-10H2,1-2H3,(H,32,36)/t11-,12+,16?,17?/m0/s1.
What are the key properties of 4-(trifluoromethyl)-5-[[(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]diazinan-3-one?
4-(trifluoromethyl)-5-[[(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]diazinan-3-one has a molecular weight of 536.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-5-[[(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]diazinan-3-one is sourced from PubChem (CID 171918910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).