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

C17H17F3N6O2S — CID 139343452

IUPAC3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCS(=O)(=O)CC1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H17F3N6O2S/c1-29(27,28)10-11-3-5-25(8-11)14-2-4-21-16(24-14)12-6-23-15-7-22-13(9-26(12)15)17(18,19)20/h2,4,6-7,9,11H,3,5,8,10H2,1H3
InChIKeyWRCZOIWGKTVKPM-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.08
Rot. Bonds4

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

3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139343452) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139343452
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESCS(=O)(=O)CC1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C17H17F3N6O2S/c1-29(27,28)10-11-3-5-25(8-11)14-2-4-21-16(24-14)12-6-23-15-7-22-13(9-26(12)15)17(18,19)20/h2,4,6-7,9,11H,3,5,8,10H2,1H3
InChIKeyWRCZOIWGKTVKPM-UHFFFAOYSA-N
XLogP2.08
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139343452) is 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is CS(=O)(=O)CC1CCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is WRCZOIWGKTVKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-29(27,28)10-11-3-5-25(8-11)14-2-4-21-16(24-14)12-6-23-15-7-22-13(9-26(12)15)17(18,19)20/h2,4,6-7,9,11H,3,5,8,10H2,1H3.
What are the key properties of 3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[3-(methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 426.42 g/mol, XLogP of 2.08, 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)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139343452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).