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

C23H23F3N8O — CID 139344327

IUPAC3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESC[C@H]1[C@H](c2cn[nH]c2)N(C2COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)(F)F)cn23)n1
InChIInChI=1S/C23H23F3N8O/c1-14-21(15-8-29-30-9-15)33(17-12-35-13-17)7-6-32(14)20-4-5-27-22(31-20)18-10-28-19-3-2-16(11-34(18)19)23(24,25)26/h2-5,8-11,14,17,21H,6-7,12-13H2,1H3,(H,29,30)/t14-,21+/m0/s1
InChIKeyNYXXOYQYJORSLN-LHSJRXKWSA-N
MW484.49 g/mol
LogP3.18
Rot. Bonds4

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

3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344327) has the molecular formula C23H23F3N8O and a molecular weight of 484.49 g/mol. Its IUPAC name is 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344327
Molecular FormulaC23H23F3N8O
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESC[C@H]1[C@H](c2cn[nH]c2)N(C2COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)(F)F)cn23)n1
InChIInChI=1S/C23H23F3N8O/c1-14-21(15-8-29-30-9-15)33(17-12-35-13-17)7-6-32(14)20-4-5-27-22(31-20)18-10-28-19-3-2-16(11-34(18)19)23(24,25)26/h2-5,8-11,14,17,21H,6-7,12-13H2,1H3,(H,29,30)/t14-,21+/m0/s1
InChIKeyNYXXOYQYJORSLN-LHSJRXKWSA-N
XLogP3.18
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344327) is 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is C[C@H]1[C@H](c2cn[nH]c2)N(C2COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)(F)F)cn23)n1.
What is the InChIKey of 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is NYXXOYQYJORSLN-LHSJRXKWSA-N. The full InChI is InChI=1S/C23H23F3N8O/c1-14-21(15-8-29-30-9-15)33(17-12-35-13-17)7-6-32(14)20-4-5-27-22(31-20)18-10-28-19-3-2-16(11-34(18)19)23(24,25)26/h2-5,8-11,14,17,21H,6-7,12-13H2,1H3,(H,29,30)/t14-,21+/m0/s1.
What are the key properties of 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 484.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3S)-2-methyl-4-(oxetan-3-yl)-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).