[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol

C17H16F3N5O3S — CID 123433255

IUPAC[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCS(=O)(=O)c1ccc2nc3n(c2c1)CCN(c1ncc(CO)c(C(F)(F)F)n1)C3
InChIInChI=1S/C17H16F3N5O3S/c1-29(27,28)11-2-3-12-13(6-11)25-5-4-24(8-14(25)22-12)16-21-7-10(9-26)15(23-16)17(18,19)20/h2-3,6-7,26H,4-5,8-9H2,1H3
InChIKeyCQVCSOIKTFLMPG-UHFFFAOYSA-N
MW427.41 g/mol
LogP1.76
Rot. Bonds3

About [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol

[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (PubChem CID 123433255) has the molecular formula C17H16F3N5O3S and a molecular weight of 427.41 g/mol. Its IUPAC name is [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
PubChem CID123433255
Molecular FormulaC17H16F3N5O3S
Molecular Weight427.41 g/mol
Exact Mass427.09
IUPAC Name[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
SMILESCS(=O)(=O)c1ccc2nc3n(c2c1)CCN(c1ncc(CO)c(C(F)(F)F)n1)C3
InChIInChI=1S/C17H16F3N5O3S/c1-29(27,28)11-2-3-12-13(6-11)25-5-4-24(8-14(25)22-12)16-21-7-10(9-26)15(23-16)17(18,19)20/h2-3,6-7,26H,4-5,8-9H2,1H3
InChIKeyCQVCSOIKTFLMPG-UHFFFAOYSA-N
XLogP1.76
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-Tert-butyl-5-[(2-fluoro-4-pyridinyl)sulfonyl]-1-(oxan-4-ylmethyl)benzimidazole
CID 44449662
(R)-[1-Isopropyl-7-(methylsulfonyl)-2-[4-(trifluoromethyl)-2-pyrimidinyl]-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazin-8-yl]methanol
CID 71735263
1-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)ethanone
CID 71735986
2-(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)propan-2-ol
CID 71735987
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 118883429
ethyl 2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 71735988
3-(1-Ethyl-5-methylsulfonylbenzimidazol-2-yl)-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazin-2-amine
CID 44526815
1-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-1-ol
CID 71722093
(2-(1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)-4-(trifluoromethyl)pyrimidin-5-yl)methanol
CID 71735989
1-[2-[(1R)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 71736148
2-[2-[(1R)-8-(hydroxymethyl)-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
CID 71736150

Frequently Asked Questions

What is the IUPAC name of [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol (CID 123433255) is [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is CS(=O)(=O)c1ccc2nc3n(c2c1)CCN(c1ncc(CO)c(C(F)(F)F)n1)C3.
What is the InChIKey of [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
The InChIKey is CQVCSOIKTFLMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S/c1-29(27,28)11-2-3-12-13(6-11)25-5-4-24(8-14(25)22-12)16-21-7-10(9-26)15(23-16)17(18,19)20/h2-3,6-7,26H,4-5,8-9H2,1H3.
What are the key properties of [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol?
[2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol has a molecular weight of 427.41 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 123433255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).