3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C25H27F3N8O — CID 139344405

IUPAC3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1ccc2ncc(-c3ccnc(N4CCN(C[C@@H]5CCCOC5)[C@@H](c5cn[nH]c5)C4)n3)n2c1
InChIInChI=1S/C25H27F3N8O/c26-25(27,28)19-3-4-23-30-12-21(36(23)14-19)20-5-6-29-24(33-20)35-8-7-34(13-17-2-1-9-37-16-17)22(15-35)18-10-31-32-11-18/h3-6,10-12,14,17,22H,1-2,7-9,13,15-16H2,(H,31,32)/t17-,22+/m0/s1
InChIKeyYKOOUJOMXVYADK-HTAPYJJXSA-N
MW512.54 g/mol
LogP3.82
Rot. Bonds5

About 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344405) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344405
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1ccc2ncc(-c3ccnc(N4CCN(C[C@@H]5CCCOC5)[C@@H](c5cn[nH]c5)C4)n3)n2c1
InChIInChI=1S/C25H27F3N8O/c26-25(27,28)19-3-4-23-30-12-21(36(23)14-19)20-5-6-29-24(33-20)35-8-7-34(13-17-2-1-9-37-16-17)22(15-35)18-10-31-32-11-18/h3-6,10-12,14,17,22H,1-2,7-9,13,15-16H2,(H,31,32)/t17-,22+/m0/s1
InChIKeyYKOOUJOMXVYADK-HTAPYJJXSA-N
XLogP3.82
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344405) is 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is FC(F)(F)c1ccc2ncc(-c3ccnc(N4CCN(C[C@@H]5CCCOC5)[C@@H](c5cn[nH]c5)C4)n3)n2c1.
What is the InChIKey of 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is YKOOUJOMXVYADK-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H27F3N8O/c26-25(27,28)19-3-4-23-30-12-21(36(23)14-19)20-5-6-29-24(33-20)35-8-7-34(13-17-2-1-9-37-16-17)22(15-35)18-10-31-32-11-18/h3-6,10-12,14,17,22H,1-2,7-9,13,15-16H2,(H,31,32)/t17-,22+/m0/s1.
What are the key properties of 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 512.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-4-[[(3S)-oxan-3-yl]methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).