3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

C18H19F3N6O2S — CID 139359173

IUPAC3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCS(=O)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C18H19F3N6O2S/c1-30(28,29)11-12-3-2-6-26(9-12)15-4-5-22-17(25-15)13-7-24-16-8-23-14(10-27(13)16)18(19,20)21/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3
InChIKeyMTESJUSZTCGWNU-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine

3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139359173) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139359173
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC Name3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCS(=O)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C18H19F3N6O2S/c1-30(28,29)11-12-3-2-6-26(9-12)15-4-5-22-17(25-15)13-7-24-16-8-23-14(10-27(13)16)18(19,20)21/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3
InChIKeyMTESJUSZTCGWNU-UHFFFAOYSA-N
XLogP2.47
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]ethanamine
CID 139358057
3-[4-[3-(methoxymethyl)azepan-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358750
3-[4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343812
3-[4-(3-pyrimidin-2-ylpiperidin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139357815
1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 139358662
3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358816
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 139358525
3-[4-[3-(oxolan-3-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358037
3-[4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358095
1-tert-butyl-N-[(3S)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]triazole-4-carboxamide
CID 139359788
3-[4-[3-(3H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 149470696
3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358421

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139359173) is 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is CS(=O)(=O)CC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is MTESJUSZTCGWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-30(28,29)11-12-3-2-6-26(9-12)15-4-5-22-17(25-15)13-7-24-16-8-23-14(10-27(13)16)18(19,20)21/h4-5,7-8,10,12H,2-3,6,9,11H2,1H3.
What are the key properties of 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 440.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139359173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).