3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C22H23F3N8 — CID 139344419

IUPAC3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCc1[nH]ncc1C1N[C@@H](C)CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)[C@H]1C
InChIInChI=1S/C22H23F3N8/c1-12-10-32(14(3)20(29-12)16-8-28-31-13(16)2)21-26-7-6-17(30-21)18-9-27-19-5-4-15(11-33(18)19)22(23,24)25/h4-9,11-12,14,20,29H,10H2,1-3H3,(H,28,31)/t12-,14-,20?/m0/s1
InChIKeyLQBMBOHHPLWGSA-LCOGCJAFSA-N
MW456.48 g/mol
LogP3.77
Rot. Bonds3

About 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344419) has the molecular formula C22H23F3N8 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344419
Molecular FormulaC22H23F3N8
Molecular Weight456.48 g/mol
Exact Mass456.20
IUPAC Name3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCc1[nH]ncc1C1N[C@@H](C)CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)[C@H]1C
InChIInChI=1S/C22H23F3N8/c1-12-10-32(14(3)20(29-12)16-8-28-31-13(16)2)21-26-7-6-17(30-21)18-9-27-19-5-4-15(11-33(18)19)22(23,24)25/h4-9,11-12,14,20,29H,10H2,1-3H3,(H,28,31)/t12-,14-,20?/m0/s1
InChIKeyLQBMBOHHPLWGSA-LCOGCJAFSA-N
XLogP3.77
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344419) is 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-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-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is Cc1[nH]ncc1C1N[C@@H](C)CN(c2nccc(-c3cnc4ccc(C(F)(F)F)cn34)n2)[C@H]1C.
What is the InChIKey of 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is LQBMBOHHPLWGSA-LCOGCJAFSA-N. The full InChI is InChI=1S/C22H23F3N8/c1-12-10-32(14(3)20(29-12)16-8-28-31-13(16)2)21-26-7-6-17(30-21)18-9-27-19-5-4-15(11-33(18)19)22(23,24)25/h4-9,11-12,14,20,29H,10H2,1-3H3,(H,28,31)/t12-,14-,20?/m0/s1.
What are the key properties of 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 456.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,5S)-2,5-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).