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5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one

C21H21F6N9O2 — CID 175531236

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
SMILESCC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ncn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H21F6N9O2/c1-12(33-14-9-32-34-18(37)17(14)21(25,26)27)10-38-16-6-15(30-11-31-16)35-2-4-36(5-3-35)19-28-7-13(8-29-19)20(22,23)24/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34,37)
InChIKeyDVLGOILJHXHDLM-UHFFFAOYSA-N
MW545.45 g/mol
LogP2.59
Rot. Bonds7

About 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one

5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one (PubChem CID 175531236) has the molecular formula C21H21F6N9O2 and a molecular weight of 545.45 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
PubChem CID175531236
Molecular FormulaC21H21F6N9O2
Molecular Weight545.45 g/mol
Exact Mass545.17
IUPAC Name5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one
SMILESCC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ncn1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H21F6N9O2/c1-12(33-14-9-32-34-18(37)17(14)21(25,26)27)10-38-16-6-15(30-11-31-16)35-2-4-36(5-3-35)19-28-7-13(8-29-19)20(22,23)24/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34,37)
InChIKeyDVLGOILJHXHDLM-UHFFFAOYSA-N
XLogP2.59
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one (CID 175531236) is 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one is CC(COc1cc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ncn1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?
The InChIKey is DVLGOILJHXHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N9O2/c1-12(33-14-9-32-34-18(37)17(14)21(25,26)27)10-38-16-6-15(30-11-31-16)35-2-4-36(5-3-35)19-28-7-13(8-29-19)20(22,23)24/h6-9,11-12H,2-5,10H2,1H3,(H2,33,34,37).
What are the key properties of 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one?
5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one has a molecular weight of 545.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[1-[6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]oxypropan-2-ylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 175531236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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