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

C18H19F3N6S — CID 139358949

IUPAC3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCSCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C18H19F3N6S/c1-28-11-12-3-2-6-26(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
InChIKeyNILRZAXNLMYAEE-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.78
Rot. Bonds4

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

3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139358949) has the molecular formula C18H19F3N6S and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139358949
Molecular FormulaC18H19F3N6S
Molecular Weight408.45 g/mol
Exact Mass408.13
IUPAC Name3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCSCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C18H19F3N6S/c1-28-11-12-3-2-6-26(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
InChIKeyNILRZAXNLMYAEE-UHFFFAOYSA-N
XLogP3.78
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139358949) is 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is CSCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is NILRZAXNLMYAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6S/c1-28-11-12-3-2-6-26(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-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 408.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139358949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).