3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole

C25H29F3N8O — CID 153331603

IUPAC3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole
SMILESFC(F)(F)c1ccc2ncc(-c3ccnc(N4CCN(CC5CCCOC5)CC4)n3)n2c1.c1cn[nH]c1
InChIInChI=1S/C22H25F3N6O.C3H4N2/c23-22(24,25)17-3-4-20-27-12-19(31(20)14-17)18-5-6-26-21(28-18)30-9-7-29(8-10-30)13-16-2-1-11-32-15-16;1-2-4-5-3-1/h3-6,12,14,16H,1-2,7-11,13,15H2;1-3H,(H,4,5)
InChIKeyQRCSZUMSVFNHKJ-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.77
Rot. Bonds4

About 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole

3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole (PubChem CID 153331603) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole.

Molecular Properties

Compound Name3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole
PubChem CID153331603
Molecular FormulaC25H29F3N8O
Molecular Weight514.56 g/mol
Exact Mass514.24
IUPAC Name3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole
SMILESFC(F)(F)c1ccc2ncc(-c3ccnc(N4CCN(CC5CCCOC5)CC4)n3)n2c1.c1cn[nH]c1
InChIInChI=1S/C22H25F3N6O.C3H4N2/c23-22(24,25)17-3-4-20-27-12-19(31(20)14-17)18-5-6-26-21(28-18)30-9-7-29(8-10-30)13-16-2-1-11-32-15-16;1-2-4-5-3-1/h3-6,12,14,16H,1-2,7-11,13,15H2;1-3H,(H,4,5)
InChIKeyQRCSZUMSVFNHKJ-UHFFFAOYSA-N
XLogP3.77
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole?
The IUPAC name of 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole (CID 153331603) is 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole.
What is the SMILES notation for 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole?
The canonical SMILES for 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole is FC(F)(F)c1ccc2ncc(-c3ccnc(N4CCN(CC5CCCOC5)CC4)n3)n2c1.c1cn[nH]c1.
What is the InChIKey of 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole?
The InChIKey is QRCSZUMSVFNHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O.C3H4N2/c23-22(24,25)17-3-4-20-27-12-19(31(20)14-17)18-5-6-26-21(28-18)30-9-7-29(8-10-30)13-16-2-1-11-32-15-16;1-2-4-5-3-1/h3-6,12,14,16H,1-2,7-11,13,15H2;1-3H,(H,4,5).
What are the key properties of 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole?
3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole has a molecular weight of 514.56 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine;1H-pyrazole is sourced from PubChem (CID 153331603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).