4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one

C20H24F6N8O2 — CID 171918908

IUPAC4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C20H24F6N8O2/c1-11(30-15-7-29-31-17(35)16(15)20(24,25)26)9-36-10-13-4-14-8-33(2-3-34(14)32-13)18-27-5-12(6-28-18)19(21,22)23/h4-6,11,15-16,29-30H,2-3,7-10H2,1H3,(H,31,35)/t11-,15?,16?/m0/s1
InChIKeyXEJWTRQPKWJQPM-SOISORPOSA-N
MW522.45 g/mol
LogP1.39
Rot. Bonds7

About 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one

4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one (PubChem CID 171918908) has the molecular formula C20H24F6N8O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one
PubChem CID171918908
Molecular FormulaC20H24F6N8O2
Molecular Weight522.45 g/mol
Exact Mass522.19
IUPAC Name4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one
SMILESC[C@@H](COCc1cc2n(n1)CCN(c1ncc(C(F)(F)F)cn1)C2)NC1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C20H24F6N8O2/c1-11(30-15-7-29-31-17(35)16(15)20(24,25)26)9-36-10-13-4-14-8-33(2-3-34(14)32-13)18-27-5-12(6-28-18)19(21,22)23/h4-6,11,15-16,29-30H,2-3,7-10H2,1H3,(H,31,35)/t11-,15?,16?/m0/s1
InChIKeyXEJWTRQPKWJQPM-SOISORPOSA-N
XLogP1.39
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]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-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one?
The IUPAC name of 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one (CID 171918908) is 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one?
The canonical SMILES for 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one is C[C@@H](COCc1cc2n(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-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one?
The InChIKey is XEJWTRQPKWJQPM-SOISORPOSA-N. The full InChI is InChI=1S/C20H24F6N8O2/c1-11(30-15-7-29-31-17(35)16(15)20(24,25)26)9-36-10-13-4-14-8-33(2-3-34(14)32-13)18-27-5-12(6-28-18)19(21,22)23/h4-6,11,15-16,29-30H,2-3,7-10H2,1H3,(H,31,35)/t11-,15?,16?/m0/s1.
What are the key properties of 4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one?
4-(trifluoromethyl)-5-[[(2S)-1-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one has a molecular weight of 522.45 g/mol, XLogP of 1.39, 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-[[5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-yl]amino]diazinan-3-one is sourced from PubChem (CID 171918908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).