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

C25H27F3N8O — CID 139344349

IUPAC3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-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(CC2(C)COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)(F)F)cn23)n1
InChIInChI=1S/C25H27F3N8O/c1-16-22(17-9-31-32-10-17)34(13-24(2)14-37-15-24)7-8-35(16)21-5-6-29-23(33-21)19-11-30-20-4-3-18(12-36(19)20)25(26,27)28/h3-6,9-12,16,22H,7-8,13-15H2,1-2H3,(H,31,32)/t16-,22-/m0/s1
InChIKeyTVDWXMJQLCAXMA-AOMKIAJQSA-N
MW512.54 g/mol
LogP3.82
Rot. Bonds5

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

3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344349) has the molecular formula C25H27F3N8O and a molecular weight of 512.54 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344349
Molecular FormulaC25H27F3N8O
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Name3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-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(CC2(C)COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)(F)F)cn23)n1
InChIInChI=1S/C25H27F3N8O/c1-16-22(17-9-31-32-10-17)34(13-24(2)14-37-15-24)7-8-35(16)21-5-6-29-23(33-21)19-11-30-20-4-3-18(12-36(19)20)25(26,27)28/h3-6,9-12,16,22H,7-8,13-15H2,1-2H3,(H,31,32)/t16-,22-/m0/s1
InChIKeyTVDWXMJQLCAXMA-AOMKIAJQSA-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-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-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,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344349) is 3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-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,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-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,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-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(CC2(C)COC2)CCN1c1ccnc(-c2cnc3ccc(C(F)(F)F)cn23)n1.
What is the InChIKey of 3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is TVDWXMJQLCAXMA-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H27F3N8O/c1-16-22(17-9-31-32-10-17)34(13-24(2)14-37-15-24)7-8-35(16)21-5-6-29-23(33-21)19-11-30-20-4-3-18(12-36(19)20)25(26,27)28/h3-6,9-12,16,22H,7-8,13-15H2,1-2H3,(H,31,32)/t16-,22-/m0/s1.
What are the key properties of 3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-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-[4-[(2S,3R)-2-methyl-4-[(3-methyloxetan-3-yl)methyl]-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).