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

C27H31F3N8O — CID 139344345

IUPAC3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCOCC1(CN2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)[C@@H](C)[C@@H]2c2cn[nH]c2)CCC1
InChIInChI=1S/C27H31F3N8O/c1-18-24(19-12-33-34-13-19)36(16-26(17-39-2)7-3-8-26)10-11-37(18)23-6-9-31-25(35-23)21-14-32-22-5-4-20(15-38(21)22)27(28,29)30/h4-6,9,12-15,18,24H,3,7-8,10-11,16-17H2,1-2H3,(H,33,34)/t18-,24+/m0/s1
InChIKeyMMCPOYBTRNPCEL-MHECFPHRSA-N
MW540.59 g/mol
LogP4.60
Rot. Bonds7

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

3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 139344345) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-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,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID139344345
Molecular FormulaC27H31F3N8O
Molecular Weight540.59 g/mol
Exact Mass540.26
IUPAC Name3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCOCC1(CN2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)[C@@H](C)[C@@H]2c2cn[nH]c2)CCC1
InChIInChI=1S/C27H31F3N8O/c1-18-24(19-12-33-34-13-19)36(16-26(17-39-2)7-3-8-26)10-11-37(18)23-6-9-31-25(35-23)21-14-32-22-5-4-20(15-38(21)22)27(28,29)30/h4-6,9,12-15,18,24H,3,7-8,10-11,16-17H2,1-2H3,(H,33,34)/t18-,24+/m0/s1
InChIKeyMMCPOYBTRNPCEL-MHECFPHRSA-N
XLogP4.60
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.60
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)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-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,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 139344345) is 3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-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,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-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,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is COCC1(CN2CCN(c3ccnc(-c4cnc5ccc(C(F)(F)F)cn45)n3)[C@@H](C)[C@@H]2c2cn[nH]c2)CCC1.
What is the InChIKey of 3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is MMCPOYBTRNPCEL-MHECFPHRSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-18-24(19-12-33-34-13-19)36(16-26(17-39-2)7-3-8-26)10-11-37(18)23-6-9-31-25(35-23)21-14-32-22-5-4-20(15-38(21)22)27(28,29)30/h4-6,9,12-15,18,24H,3,7-8,10-11,16-17H2,1-2H3,(H,33,34)/t18-,24+/m0/s1.
What are the key properties of 3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 540.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3S)-4-[[1-(methoxymethyl)cyclobutyl]methyl]-2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).