4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

C18H19F3N6O — CID 67057402

IUPAC4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
SMILESCC(N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1)C(F)(F)F
InChIInChI=1S/C18H19F3N6O/c1-13(18(19,20)21)26-4-6-27(7-5-26)17-24-10-16(11-25-17)28-12-14-2-3-23-9-15(14)8-22/h2-3,9-11,13H,4-7,12H2,1H3
InChIKeyOMKDRMSKJCGDRV-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.40
Rot. Bonds5

About 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 67057402) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
PubChem CID67057402
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
SMILESCC(N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1)C(F)(F)F
InChIInChI=1S/C18H19F3N6O/c1-13(18(19,20)21)26-4-6-27(7-5-26)17-24-10-16(11-25-17)28-12-14-2-3-23-9-15(14)8-22/h2-3,9-11,13H,4-7,12H2,1H3
InChIKeyOMKDRMSKJCGDRV-UHFFFAOYSA-N
XLogP2.40
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030054
Tert-butyl 4-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029603
Tert-butyl 4-{5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030053
4-[[2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
CID 51030056
2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030529
(R)-4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030711
Tert-butyl 4-{5-[(3-methylpyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030811
4-((2-(4-(5-(Difluoromethyl)-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030896
(R)-4-((2-(2-methyl-4-(3-(trifluoro-methyl)-1,2,4-oxadiazol-5-yl)piperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030897
(R)-4-((2-(4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030898
(R)-4-((2-(2-methyl-4-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)piperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030901
(R)-2,2,2-trifluoroethyl 4-(5-((3-cyanopyridin-4-yl)methoxy)pyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 51030984

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile (CID 67057402) is 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile is CC(N1CCN(c2ncc(OCc3ccncc3C#N)cn2)CC1)C(F)(F)F.
What is the InChIKey of 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile?
The InChIKey is OMKDRMSKJCGDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-13(18(19,20)21)26-4-6-27(7-5-26)17-24-10-16(11-25-17)28-12-14-2-3-23-9-15(14)8-22/h2-3,9-11,13H,4-7,12H2,1H3.
What are the key properties of 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile?
4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 392.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67057402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).